Showing entry for Neochlorogenic acid


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0001860
Compound NameNeochlorogenic acid
Structure
FormulaC16H18O9
InchiKeyCWVRJTMFETXNAD-NXLLHMKUSA-N
SMILESO[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)C(O)=O
InchiInChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
IUPAC(1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Molecular Weight354.31
Pubchem Id5280633
Chembl IdCHEMBL249450
Targets of Information Source
DrugBank n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
PDB n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Binding DB 50163308
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
reviewed BXGT013373 Histone deacetylase 1 reviewed Epigenetic regulator HDAC1 - 170400 - -
reviewed BXGT013373 Histone deacetylase 1 reviewed Epigenetic regulator HDAC1 - >200000 - -
CHEMBL CHEMBL249450
Uniport Id BXGT Id Protein Name Status Protein Class Gene width="10%">Type Relation value Units
Uniport Id BXGT Id Protein Name Status Protein Class Gene Type Relation value Units
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 Inhibition - - -
Q969S8 BXGT019613 Polyamine deacetylase HDAC10 reviewed Epigenetic regulator HDAC10 IC50 '=' 170400 nM
Q9UKV0 BXGT021750 Histone deacetylase 9 reviewed Epigenetic regulator HDAC9 IC50 '=' 170400 nM
P56524 BXGT011176 Histone deacetylase 4 reviewed Epigenetic regulator HDAC4 IC50 '=' 170400 nM
Q96DB2 BXGT019639 Histone deacetylase 11 reviewed Epigenetic regulator HDAC11 IC50 '=' 170400 nM
Q9BY41 BXGT020180 Histone deacetylase 8 reviewed Epigenetic regulator HDAC8 IC50 '=' 170400 nM
Q8WUI4 BXGT018992 Histone deacetylase 7 reviewed Epigenetic regulator HDAC7 IC50 '=' 170400 nM
Q9UQL6 BXGT021813 Histone deacetylase 5 reviewed Epigenetic regulator HDAC5 IC50 '=' 170400 nM
Q92769 BXGT019370 Histone deacetylase 2 reviewed Epigenetic regulator HDAC2 IC50 '=' 170400 nM
Q9UBN7 BXGT021658 Histone deacetylase 6 reviewed Epigenetic regulator HDAC6 IC50 '=' 170400 nM
O15379 BXGT004159 Histone deacetylase 3 reviewed Epigenetic regulator HDAC3 IC50 '=' 170400 nM
Q13547 BXGT013373 Histone deacetylase 1 reviewed Epigenetic regulator HDAC1 IC50 '=' 170400 nM
Q969S8 BXGT019613 Polyamine deacetylase HDAC10 reviewed Epigenetic regulator HDAC10 IC50 '>' 200000 nM
Q9UKV0 BXGT021750 Histone deacetylase 9 reviewed Epigenetic regulator HDAC9 IC50 '>' 200000 nM
P56524 BXGT011176 Histone deacetylase 4 reviewed Epigenetic regulator HDAC4 IC50 '>' 200000 nM
Q96DB2 BXGT019639 Histone deacetylase 11 reviewed Epigenetic regulator HDAC11 IC50 '>' 200000 nM
Q9BY41 BXGT020180 Histone deacetylase 8 reviewed Epigenetic regulator HDAC8 IC50 '>' 200000 nM
Q8WUI4 BXGT018992 Histone deacetylase 7 reviewed Epigenetic regulator HDAC7 IC50 '>' 200000 nM
Q9UQL6 BXGT021813 Histone deacetylase 5 reviewed Epigenetic regulator HDAC5 IC50 '>' 200000 nM
Q92769 BXGT019370 Histone deacetylase 2 reviewed Epigenetic regulator HDAC2 IC50 '>' 200000 nM
Q9UBN7 BXGT021658 Histone deacetylase 6 reviewed Epigenetic regulator HDAC6 IC50 '>' 200000 nM
O15379 BXGT004159 Histone deacetylase 3 reviewed Epigenetic regulator HDAC3 IC50 '>' 200000 nM
Q13547 BXGT013373 Histone deacetylase 1 reviewed Epigenetic regulator HDAC1 IC50 '>' 200000 nM
Q4QEW7 BXGT014876 Dihydroorotate dehydrogenase (fumarate) unreviewed - DHODH IC50 '=' 1258925 nM
Q4QEW7 BXGT014876 Dihydroorotate dehydrogenase (fumarate) unreviewed - DHODH IC50 '=' 1125000 nM
P18031 BXGT008369 Tyrosine-protein phosphatase non-receptor type 1 reviewed - PTPN1 IC50 '=' 31600 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00017 Burdock Arctium lappa Vegetables
BXGF00034 Broccoli Brassica oleracea var. italica Vegetables
BXGF00038 Tea Camellia sinensis Teas
BXGF00049 Chicory Cichorium intybus Vegetables
BXGF00058 Coffee Coffea Coffee and coffee products
BXGF00060 Robusta coffee Coffea canephora Coffee and coffee products
BXGF00069 Quince Cydonia oblonga Fruits
BXGF00076 Loquat Eriobotrya japonica Fruits
BXGF00082 Fennel Foeniculum vulgare Herbs and Spices
BXGF00085 Soy bean Glycine max Soy
BXGF00086 Sunflower Helianthus annuus Herbs and Spices
BXGF00092 Sweet potato Ipomoea batatas Vegetables
BXGF00094 Common walnut Juglans regia Nuts
BXGF00105 Apple Malus pumila Fruits
BXGF00120 Evening primrose Oenothera biennis Herbs and Spices
BXGF00144 Apricot Prunus armeniaca Fruits
BXGF00145 Sweet cherry Prunus avium Fruits
BXGF00146 Sour cherry Prunus cerasus Fruits
BXGF00147 European plum Prunus domestica Fruits
BXGF00151 Pomegranate Punica granatum Fruits
BXGF00155 Blackcurrant Ribes nigrum Fruits
BXGF00157 Gooseberry Ribes uva-crispa Fruits
BXGF00159 Rosemary Rosmarinus officinalis Herbs and Spices
BXGF00160 Rubus (Blackberry, Raspberry) Rubus Fruits
BXGF00173 Garden tomato (var.) Solanum lycopersicum var. lycopersicum Vegetables
BXGF00174 Eggplant Solanum melongena Vegetables
BXGF00175 Potato Solanum tuberosum Vegetables
BXGF00176 Rowanberry Sorbus aucuparia Fruits
BXGF00178 Spinach Spinacia oleracea Vegetables
BXGF00181 Dandelion Taraxacum officinale Herbs and Spices
BXGF00183 Common thyme Thymus vulgaris Herbs and Spices
BXGF00191 Highbush blueberry Vaccinium corymbosum Fruits
BXGF00193 Bilberry Vaccinium myrtillus Fruits
BXGF00204 Common grape Vitis vinifera Fruits
BXGF00205 Corn Zea mays Cereals and cereal products
BXGF00222 Nectarine Prunus persica var. nucipersica Fruits
BXGF00223 Peach (var.) Prunus persica var. persica Fruits
BXGF00230 Carrot Daucus carota ssp. sativus Vegetables
BXGF00240 Jostaberry Ribes × nidigrolaria Fruits
BXGF00369 Sacred lotus Nelumbo nucifera Vegetables
BXGF00570 Grape wine Beverages
BXGF00803 Cabbage Brassica oleracea var. capitata Vegetables
BXGF00839 White cabbage Brassica oleracea L. var. capitata L. f. alba DC. Vegetables
BXGF00946 Artemisia montana Artemisia montana Medicinal Plant
BXGF00948 Artemisia apiacea Artemisia apiacea Medicinal Plant
BXGF01031 Epimedium sagittatum Epimedium sagittatum Medicinal Plant
BXGF01059 Adenia volkensii Adenia volkensii Medicinal Plant
BXGF01065 Artemisia capillaris Artemisia capillaris Medicinal Plant
BXGF01074 Centella asiatica Centella asiatica Medicinal Plant
BXGF01104 Garcinia cambogia Garcinia cambogia Medicinal Plant
BXGF01168 Erysimum leptophyllum Erysimum leptophyllum Others
BXGF01252 Petasites laevigatus Petasites laevigatus Medicinal Plant
BXGF01283 Crataegus pinnatifida Crataegus pinnatifida Medicinal Plant
BXGF01295 Chondrodendron tomentosum Chondrodendron tomentosum Medicinal Plant
BXGF01336 Baccharis angustifolia Baccharis angustifolia Others
BXGF01354 Haplophyllum obtusifolium Haplophyllum obtusifolium Others
BXGF01358 Erycibe schmidtii Erycibe schmidtii Medicinal Plant
BXGF01404 Sphaeranthus confertifolius Sphaeranthus confertifolius Others
BXGF01506 Thymus quinquecostatus Thymus quinquecostatus Medicinal Plant
BXGF01530 Lophatherum gracile Lophatherum gracile Medicinal Plant
BXGF01556 Ornithoglossum viride Ornithoglossum viride Others
BXGF01606 Schizanthus tricolor Schizanthus tricolor Others
BXGF01609 Epimedium sempervirens Epimedium sempervirens Others
BXGF01621 Syzygium polycephaloides Syzygium polycephaloides Human Edible Plant
BXGF01631 Anodendron affine Anodendron affine Medicinal Plant
BXGF01653 Iris pallasii Iris pallasii Others
BXGF01668 Taraxacum platycarpum Taraxacum platycarpum Medicinal Plant
BXGF01669 Hertia cheirifolia Hertia cheirifolia Others
BXGF01720 Cedrela salvadorensis Cedrela salvadorensis Others
BXGF01721 Humulus lupulus Humulus lupulus Medicinal Plant
BXGF01743 Uncaria macrophylla Uncaria macrophylla Medicinal Plant
BXGF01767 Uncaria rhynchophylla Uncaria rhynchophylla Medicinal Plant
BXGF01815 Scabiosa comosa Scabiosa comosa Medicinal Plant
BXGF01868 Vitex negundo Vitex negundo Medicinal Plant
BXGF01910 Trachelospermum asiaticum Trachelospermum asiaticum Medicinal Plant
BXGF01973 Lonicera japonica Lonicera japonica Medicinal Plant
BXGF02044 Chrysothamnus parryi Chrysothamnus parryi Others
BXGF02106 Citrus medica Citrus medica Medicinal Plant
BXGF02152 Taraxacum borealisinense Taraxacum borealisinense Others
BXGF02198 Cuscuta chinensis Cuscuta chinensis Medicinal Plant
BXGF02202 Piper regnellii Piper regnellii Medicinal Plant
BXGF02204 Apocynum venetum Apocynum venetum Medicinal Plant
BXGF02214 Morus bombycis Morus bombycis Medicinal Plant
BXGF02251 Pyrrosia lingua Pyrrosia lingua Medicinal Plant
BXGF02262 Pyrrosia tricuspis Pyrrosia tricuspis Others
BXGF02287 Gymnocalycium schickendantzii Gymnocalycium schickendantzii Others
BXGF02359 Eucommia ulmoides Eucommia ulmoides Medicinal Plant
BXGF02370 Epimedium pubescens Epimedium pubescens Medicinal Plant
BXGF02377 Cichorium glandulosum Cichorium glandulosum Others
BXGF02393 Lonicera macranthoides Lonicera macranthoides Medicinal Plant
BXGF02445 Onopordum acanthium Onopordum acanthium Medicinal Plant
BXGF02500 Pancratium sickenbergeri Pancratium sickenbergeri Others
BXGF02509 Xanthium sibiricum Xanthium sibiricum Medicinal Plant
BXGF02542 Inula helenium Inula helenium Medicinal Plant
BXGF02573 Centaurea maculosa Centaurea maculosa Others
BXGF02635 Ephedra sinica Ephedra sinica Medicinal Plant
BXGF02649 Merendera sobolifera Merendera sobolifera Others
BXGF02695 Plathymenia reticulata Plathymenia reticulata Others
BXGF02729 Asimina parviflora Asimina parviflora Medicinal Plant
BXGF02731 Saussurea involucrata Saussurea involucrata Medicinal Plant
BXGF02774 Pteridium esculentum Pteridium esculentum Medicinal Plant
BXGF02813 Esenbeckia leiocarpa Esenbeckia leiocarpa Others
BXGF02852 Sophora flavescens Sophora flavescens Medicinal Plant
BXGF02881 Epimedium grandiflorum Epimedium grandiflorum Medicinal Plant
BXGF02929 Hypericum styphelioides Hypericum styphelioides Others
BXGF02973 Vellozia nanuzae Vellozia nanuzae Others
BXGF02992 Baccharis neglecta Baccharis neglecta Others
BXGF03012 Atraphaxis spinosa Atraphaxis spinosa Medicinal Plant
BXGF03027 Embelia schimperi Embelia schimperi Medicinal Plant
BXGF03078 Chrysanthemum x morifolium Chrysanthemum x morifolium Medicinal Plant
BXGF03087 Epilobium hirsutum Epilobium hirsutum Medicinal Plant
BXGF03106 Lythrum salicaria Lythrum salicaria Medicinal Plant
BXGF03113 Simarouba glauca Simarouba glauca Medicinal Plant
BXGF03126 Erythrina melanacantha Erythrina melanacantha Medicinal Plant
BXGF03151 Monsonia senegalensis Monsonia senegalensis Human Edible Plant
BXGF03157 Clerodendrum bungei Clerodendrum bungei Medicinal Plant
BXGF03186 Lemaireocereus longispinus Lemaireocereus longispinus Others
BXGF03197 Eria anomala Eria anomala Others
BXGF03208 Embelia parviflora Embelia parviflora Medicinal Plant
BXGF03234 Plantago major Plantago major Medicinal Plant
BXGF03240 Lonicera hypoglauca Lonicera hypoglauca Medicinal Plant
BXGF03250 Euphorbia nematocypha Euphorbia nematocypha Medicinal Plant
BXGF03279 Abelia chinensis Abelia chinensis Unclassified
BXGF03297 Diospyros assimilis Diospyros assimilis Medicinal Plant
BXGF03310 Faramea salicifolia Faramea salicifolia Others
BXGF03427 Phellodendron chinense Phellodendron chinense Medicinal Plant
BXGF03435 Angelica pubescens Angelica pubescens Medicinal Plant
BXGF03564 Vernonia fagifolia Vernonia fagifolia Others
BXGF03570 Cordia leucocephala Cordia leucocephala Others
BXGF03583 Epimedium koreanum Epimedium koreanum Medicinal Plant
BXGF03630 Taraxacum coreanum Taraxacum coreanum Others
BXGF03762 Pyrrosia petiolosa Pyrrosia petiolosa Medicinal Plant
BXGF03828 Phellodendron amurense Phellodendron amurense Medicinal Plant
BXGF03889 Lonicera fulvotomentosa Lonicera fulvotomentosa Medicinal Plant
BXGF03919 Xanthium strumarium Xanthium strumarium Medicinal Plant
BXGF03953 Artemisia princeps Artemisia princeps Medicinal Plant
BXGF04209 Chaenomeles sinensis Chaenomeles sinensis Medicinal Plant
BXGF04256 Phellodendron chinese Phellodendron chinese Others
BXGF04271 Artemisia annua Artemisia annua Medicinal Plant
BXGF04310 Taraxacum mongolicum Taraxacum mongolicum Medicinal Plant
BXGF04392 Artemisia carvifolia Artemisia carvifolia Others
BXGF04584 Helichrysum tenuifolium Helichrysum tenuifolium Others
BXGF04607 Morus alba Morus alba Medicinal Plant
BXGF04611 Artemisia argyi Artemisia argyi Medicinal Plant
BXGF04711 Cuscuta australis Cuscuta australis Medicinal Plant
BXGF04712 Prunus mume Prunus mume Medicinal Plant
BXGF04713 Aster tataricus Aster tataricus Medicinal Plant
BXGF04845 Sarcandra glabra Sarcandra glabra Medicinal Plant
BXGF04856 Erycibe obtusifolia Erycibe obtusifolia Medicinal Plant
BXGF04864 Uncaria sinensis Uncaria sinensis Medicinal Plant
BXGF04992 Cephalaria uralensis Cephalaria uralensis Others
BXGF04995 Aralia continentalis Aralia continentalis Medicinal Plant
BXGF05010 Morella rubra Morella rubra 0
BXGF05158 Elaeagnus angustifolia Elaeagnus angustifolia Medicinal Plant
BXGF05160 Chaenomeles speciosa Chaenomeles speciosa Medicinal Plant
BXGF05204 Erigeron breviscapus Erigeron breviscapus Medicinal Plant
BXGF05215 Geranium sylvaticum Geranium sylvaticum Others
BXGF05269 Hypericum perforatum Hypericum perforatum Medicinal Plant
BXGF05304 Lonicera confusa Lonicera confusa Medicinal Plant
BXGF05340 Adiantum caudatum Adiantum caudatum Medicinal Plant
BXGF05370 Epimedium brevicornu Epimedium brevicornu Others
BXGF05436 Rubia tetragona Rubia tetragona Others
BXGF05441 Haplophyllum ferganicum Haplophyllum ferganicum Others
BXGF05478 Callicarpa maingayi Callicarpa maingayi Others
BXGF05487 Crotalaria aegyptiaca Crotalaria aegyptiaca Others
BXGF05516 Psorothamnus spinosus Psorothamnus spinosus Others
BXGF05578 Aglaia laxiflora Aglaia laxiflora Human Edible Plant
BXGF05766 Dicoma capensis Dicoma capensis Medicinal Plant
BXGF05858 Ormosia hosiei Ormosia hosiei Medicinal Plant
BXGF05872 Digitalis isabelliana Digitalis isabelliana Others
BXGF05873 Scopolia hladnikiana Scopolia hladnikiana Others
BXGF06087 Sonchus ortunoi Sonchus ortunoi Others
BXGF06111 Pteris radiata Pteris radiata Others
BXGF06145 Euphorbia clarkeana Euphorbia clarkeana Others
BXGF06161 Epimedium wushanense Epimedium wushanense Medicinal Plant
BXGF06174 Styrax ferrugineus Styrax ferrugineus Medicinal Plant
BXGF06238 Gardenia jasminoides Gardenia jasminoides Medicinal Plant
BXGF06250 Licaria chrysophylla Licaria chrysophylla Others
BXGF06277 Vincetoxicum hirundinaria Vincetoxicum hirundinaria Medicinal Plant
BXGF06323 Euphorbia turczaninowii Euphorbia turczaninowii Others
The  compound-realted  diseases
Diseases
BXGD Id Disease Name CUI Disease Id Disease Class Name Number of targets?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease