Showing entry for Proanthocyanidin B2 3,3'-digallate


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0009230
Compound NameProanthocyanidin B2 3,3'-digallate
Structure
FormulaC44H34O20
InchiKeyKTLUHRSHFRODPS-RIQPQZJCSA-N
SMILESOC1=CC(O)=C2[C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1)C1=C2O[C@@H]([C@@H](CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1
InchiInChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-5
IUPAC(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Molecular Weight882.73
Pubchem Id124016
Chembl IdCHEMBL39504
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 50423642
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 BXGT010917 Squalene monooxygenase reviewed Sqle - 540 - -
CHEMBL CHEMBL39504
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
P52020 BXGT010917 Squalene monooxygenase reviewed - Sqle IC50 '=' 540 nM
Q04759 BXGT012781 Protein kinase C theta type reviewed Kinase PRKCQ IC50 '=' 4000 nM
Q15139 BXGT013546 Serine/threonine-protein kinase D1 reviewed Kinase PRKD1 IC50 '=' 4000 nM
P24723 BXGT008989 Protein kinase C eta type reviewed Kinase PRKCH IC50 '=' 4000 nM
Q02156 BXGT012639 Protein kinase C epsilon type reviewed Kinase PRKCE IC50 '=' 4000 nM
Q05513 BXGT012820 Protein kinase C zeta type reviewed Kinase PRKCZ IC50 '=' 4000 nM
P05771 BXGT006384 Protein kinase C beta type reviewed Kinase PRKCB IC50 '=' 4000 nM
Q05655 BXGT012832 Protein kinase C delta type reviewed Kinase PRKCD IC50 '=' 4000 nM
P05129 BXGT006322 Protein kinase C gamma type reviewed Kinase PRKCG IC50 '=' 4000 nM
P17252 BXGT008294 Protein kinase C alpha type reviewed Kinase PRKCA IC50 '=' 4000 nM
P41743 BXGT010270 Protein kinase C iota type reviewed Kinase PRKCI IC50 '=' 4000 nM
O94806 BXGT005335 Serine/threonine-protein kinase D3 reviewed Kinase PRKD3 IC50 '=' 4000 nM
Q72547 BXGT016709 Reverse transcriptase/RNaseH unreviewed - pol Inhibition '=' 0 %
Q04759 BXGT012781 Protein kinase C theta type reviewed Kinase PRKCQ Phorbol displacement '<=' 50 uM
Q15139 BXGT013546 Serine/threonine-protein kinase D1 reviewed Kinase PRKD1 Phorbol displacement '<=' 50 uM
P24723 BXGT008989 Protein kinase C eta type reviewed Kinase PRKCH Phorbol displacement '<=' 50 uM
Q02156 BXGT012639 Protein kinase C epsilon type reviewed Kinase PRKCE Phorbol displacement '<=' 50 uM
P05771 BXGT006384 Protein kinase C beta type reviewed Kinase PRKCB Phorbol displacement '<=' 50 uM
Q05655 BXGT012832 Protein kinase C delta type reviewed Kinase PRKCD Phorbol displacement '<=' 50 uM
P05129 BXGT006322 Protein kinase C gamma type reviewed Kinase PRKCG Phorbol displacement '<=' 50 uM
P17252 BXGT008294 Protein kinase C alpha type reviewed Kinase PRKCA Phorbol displacement '<=' 50 uM
O94806 BXGT005335 Serine/threonine-protein kinase D3 reviewed Kinase PRKD3 Phorbol displacement '<=' 50 uM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00038 Tea Camellia sinensis Teas
BXGF00129 Parsnip Pastinaca sativa Vegetables
BXGF00194 Lingonberry Vaccinium vitis-idaea Fruits
BXGF00204 Common grape Vitis vinifera Fruits
BXGF00213 European cranberry Vaccinium oxycoccos Fruits
BXGF00459 Wax gourd Benincasa hispida Gourds
BXGF00824 Green vegetables Vegetables
BXGF00892 Leptocereus quadricostatus Leptocereus quadricostatus Others
BXGF00919 Chaiturus marrubiastrum Chaiturus marrubiastrum Others
BXGF00931 Ipomoea digitata Ipomoea digitata Medicinal Plant
BXGF01034 Annona cornifolia Annona cornifolia Human Edible Plant
BXGF01174 Salvia syriaca Salvia syriaca Others
BXGF01187 Onobrychis arenaria Onobrychis arenaria Others
BXGF01204 Solanum laxum Solanum laxum Medicinal Plant
BXGF01311 Aizopsis selskiana Aizopsis selskiana Others
BXGF01456 Eucalyptus melliodora Eucalyptus melliodora Others
BXGF01555 Scutellaria amoena Scutellaria amoena Medicinal Plant
BXGF01570 Pinalia stricta Pinalia stricta Others
BXGF01614 Goniothalamus malayanus Goniothalamus malayanus Others
BXGF01623 Amphorogyne spicata Amphorogyne spicata Others
BXGF01695 Tanacetum coccineum Tanacetum coccineum Medicinal Plant
BXGF01799 Mandragora autumnalis Mandragora autumnalis Medicinal Plant
BXGF01834 Lysimachia mauritiana Lysimachia mauritiana Others
BXGF01883 Swertia franchetiana Swertia franchetiana Medicinal Plant
BXGF01931 Dalbergia lanceolaria subsp. paniculata Dalbergia lanceolaria subsp. paniculata Medicinal Plant
BXGF01989 Helipterum roseum Helipterum roseum Others
BXGF02037 Carduus tenuiflorus Carduus tenuiflorus Others
BXGF02050 Hedysarum connatum Hedysarum connatum Others
BXGF02088 Zanthoxylum tetraspermum Zanthoxylum tetraspermum Medicinal Plant
BXGF02125 Artemisia assoana Artemisia assoana Others
BXGF02183 Dumortiera hirsuta Dumortiera hirsuta Medicinal Plant
BXGF02203 Verbascum thapsiforme Verbascum thapsiforme Medicinal Plant
BXGF02246 Lepisorus ussuriensis Lepisorus ussuriensis Medicinal Plant
BXGF02289 Rhododendron dahuricum Rhododendron dahuricum Others
BXGF02295 Alstonia spathulata Alstonia spathulata Others
BXGF02326 Phoebe pittieri Phoebe pittieri Others
BXGF02361 Hypericum laricifolium Hypericum laricifolium Medicinal Plant
BXGF02387 Salvia greggii Salvia greggii Medicinal Plant
BXGF02410 Adiantum lunulatum Adiantum lunulatum Medicinal Plant
BXGF02460 Peltostigma guatemalense Peltostigma guatemalense Others
BXGF02491 Acacia adunca Acacia adunca Others
BXGF02503 Balanophora laxiflora Balanophora laxiflora Others
BXGF02515 Viguiera incana Viguiera incana Others
BXGF02529 Astragalus sempervirens Astragalus sempervirens Others
BXGF02554 Marrubium anisodon Marrubium anisodon Medicinal Plant
BXGF02576 Anaphalis lactea Anaphalis lactea Others
BXGF02593 Wikstroemia retusa Wikstroemia retusa Others
BXGF02606 Naucleopsis ternstroemiiflora Naucleopsis ternstroemiiflora Others
BXGF02632 Metrodorea nigra Metrodorea nigra Others
BXGF02814 Senecio praecox Senecio praecox Others
BXGF02853 Anchusa azurea Anchusa azurea Medicinal Plant
BXGF02880 Nepeta granatensis Nepeta granatensis Others
BXGF02900 Gleichenia quadripartita Gleichenia quadripartita Others
BXGF02932 Dipsacus azureus Dipsacus azureus Others
BXGF02958 Jacquemontia paniculata Jacquemontia paniculata Others
BXGF02993 Caulerpa peltata Caulerpa peltata Human Edible Plant
BXGF03028 Lespedeza tomentosa Lespedeza tomentosa Medicinal Plant
BXGF03042 Rosa pomifera Rosa pomifera Human Edible Plant
BXGF03064 Degenia velebitica Degenia velebitica Others
BXGF03077 Albizia myriophylla Albizia myriophylla Medicinal Plant
BXGF03088 Erythrophleum ivorense Erythrophleum ivorense Medicinal Plant
BXGF03114 Delphinium virgatum Delphinium virgatum Others
BXGF03135 Grangea maderaspatana Grangea maderaspatana Medicinal Plant
BXGF03158 Rheum officinale Rheum officinale Medicinal Plant
BXGF03167 Tagetes filifolia Tagetes filifolia Medicinal Plant
BXGF03217 Delphinium nuttallianum Delphinium nuttallianum Others
BXGF03251 Lupinus corymbosus Lupinus corymbosus Others
BXGF03298 Senecio behnii Senecio behnii Others
BXGF03317 Dillenia indica Dillenia indica Medicinal Plant
BXGF03436 Photinia serratifolia Photinia serratifolia Medicinal Plant
BXGF03479 Bombax ceiba Bombax ceiba Medicinal Plant
BXGF03512 Helichrysum chionosphaerum Helichrysum chionosphaerum Medicinal Plant
BXGF03947 Rumex maritimus Rumex maritimus Medicinal Plant
BXGF03988 Rheum coreanum Rheum coreanum Others
BXGF04087 Erysimum odoratum Erysimum odoratum Others
BXGF04092 Heterotheca inuloides Heterotheca inuloides Medicinal Plant
BXGF04098 Delphinium andersoni Delphinium andersoni Others
BXGF04126 Vismia jefensis Vismia jefensis Others
BXGF04142 Angelica tarokoensis Angelica tarokoensis Others
BXGF04147 Swertia delavayi Swertia delavayi Others
BXGF04165 Epimedium davidii Epimedium davidii Medicinal Plant
BXGF04168 Globba malaccensis Globba malaccensis Medicinal Plant
BXGF04175 Diphasia angolensis Diphasia angolensis Others
BXGF04182 Knightia excelsa Knightia excelsa Medicinal Plant
BXGF04199 Isodon japonicus Isodon japonicus Medicinal Plant
BXGF04207 Solanum acaule Solanum acaule Others
BXGF04209 Chaenomeles sinensis Chaenomeles sinensis Medicinal Plant
BXGF04216 Frullania tamarisci Frullania tamarisci Others
BXGF04221 Alangium premnifolium Alangium premnifolium Others
BXGF04229 Petunia integrifolia subsp. inflata Petunia integrifolia subsp. inflata Others
BXGF04233 Saussurea carthamoides Saussurea carthamoides Others
BXGF04250 Galenia africana Galenia africana Medicinal Plant
BXGF04264 Micromeria pineolens Micromeria pineolens Others
BXGF04269 Gnidia lamprantha Gnidia lamprantha Medicinal Plant
BXGF04276 Ilex amara Ilex amara Others
BXGF04295 Leonurus glaucescens Leonurus glaucescens Medicinal Plant
BXGF04340 Quercus rubra Quercus rubra Medicinal Plant
BXGF04342 Salacia madagascariensis Salacia madagascariensis Human Edible Plant
BXGF04343 Maba buxifolia Maba buxifolia Medicinal Plant
BXGF04539 Rheum palmatum Rheum palmatum Medicinal Plant
BXGF04777 Quercus sessiliflora Quercus sessiliflora Others
BXGF05187 Calostephane divaricata Calostephane divaricata Others
BXGF05480 Lepidium draba Lepidium draba Medicinal Plant
BXGF05742 Caragana aurantiaca Caragana aurantiaca Others
BXGF05862 Premna odorata Premna odorata Medicinal Plant
BXGF05877 Rheum tanguticum Rheum tanguticum Medicinal Plant
BXGF06037 Cotyledon secunda Cotyledon secunda Others
BXGF06227 Rauvolfia vomitoria Rauvolfia vomitoria Medicinal Plant
BXGF06237 Gnetum latifolium Gnetum latifolium Medicinal Plant
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