acompound

Showing entry for Methyl Ursolate

General Compound Information
BXGC Id	BXGC0043689
Compound Name	Methyl Ursolate
Structure
Formula	C31H50O3
InchiKey	YCBSMEKEDOHEQI-QHQGJMPNSA-N
SMILES	COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C
Inchi	InChI=1S/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1
IUPAC	methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Molecular Weight	470.38
Pubchem Id	636516
Chembl Id	CHEMBL260673

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

50058810

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	BXGT005691	Carbonic anhydrase 2	reviewed		CA2	>10000	-	-	-

CHEMBL

CHEMBL260673

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
P00921	BXGT005691	Carbonic anhydrase 2	reviewed	-	CA2	Ki	'>'	10000	nM
P80365	BXGT011895	Corticosteroid 11-beta-dehydrogenase isozyme 2	reviewed	Enzyme	HSD11B2	Activity	-	-	-
P07339	BXGT006604	Cathepsin D	reviewed	Enzyme	CTSD	IC50	'='	4	ug.mL-1

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00076	Loquat	Eriobotrya japonica	Fruits
BXGF00855	Nerium oleander	Nerium oleander	Medicinal Plant
BXGF01016	Glycyrrhiza squamulosa	Glycyrrhiza squamulosa	Medicinal Plant
BXGF01040	Euphorbia sancta	Euphorbia sancta	Others
BXGF01135	Matricaria parthenium	Matricaria parthenium	Others
BXGF01146	Centaurea cadmea	Centaurea cadmea	Others
BXGF01156	Senecio madagascariensis	Senecio madagascariensis	Human Edible Plant
BXGF01243	Asphodeline tenuior	Asphodeline tenuior	Others
BXGF01277	Glycyrrhiza triphylla	Glycyrrhiza triphylla	Others
BXGF01334	Pulicaria wightiana	Pulicaria wightiana	Medicinal Plant
BXGF01469	Pseudoscleropodium purum	Pseudoscleropodium purum	Others
BXGF01553	Iris hoogiana	Iris hoogiana	Others
BXGF01583	Teucrium nuchense	Teucrium nuchense	Others
BXGF01663	Sorbus domestica	Sorbus domestica	Medicinal Plant
BXGF01729	Plantago alpina	Plantago alpina	Others
BXGF01743	Uncaria macrophylla	Uncaria macrophylla	Medicinal Plant
BXGF01767	Uncaria rhynchophylla	Uncaria rhynchophylla	Medicinal Plant
BXGF01801	Bothriocline longipes	Bothriocline longipes	Medicinal Plant
BXGF01840	Mnium hornum	Mnium hornum	Others
BXGF01898	Acacia acuminata	Acacia acuminata	Human Edible Plant
BXGF02160	Blainvillea rhomboidea	Blainvillea rhomboidea	Others
BXGF02191	Senecio chinensis	Senecio chinensis	Others
BXGF02218	Acacia glaucescens	Acacia glaucescens	Others
BXGF02315	Agave utahensis	Agave utahensis	Medicinal Plant
BXGF02340	Thermopsis lanceolata	Thermopsis lanceolata	Medicinal Plant
BXGF02370	Epimedium pubescens	Epimedium pubescens	Medicinal Plant
BXGF02481	Prunella vulgaris	Prunella vulgaris	Medicinal Plant
BXGF02830	Amaranthus hybr	Amaranthus hybr	Medicinal Plant
BXGF03199	Combretum indicum	Combretum indicum	Medicinal Plant
BXGF04360	Valeriana hardwickii	Valeriana hardwickii	Medicinal Plant
BXGF04578	Metzgeria pubescens	Metzgeria pubescens	Others
BXGF04864	Uncaria sinensis	Uncaria sinensis	Medicinal Plant
BXGF05332	Yucca flexilis	Yucca flexilis	Others
BXGF05614	Frasera caroliniensis	Frasera caroliniensis	Others
BXGF05645	Artemisia bigelovii	Artemisia bigelovii	Others
BXGF05893	Cyathocline purpurea	Cyathocline purpurea	Medicinal Plant
BXGF06059	Mallotus repandus	Mallotus repandus	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}