acompound

Showing entry for Methyl Betulinate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0016189
Compound Name	Methyl Betulinate
Structure
Formula	C31H50O3
InchiKey	XNZIMRUZBOZIBC-JVRMVBBZSA-N
SMILES	COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C
Inchi	InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1
IUPAC	methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Molecular Weight	470.38
Pubchem Id	73493
Chembl Id	CHEMBL295602

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

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	>50000	-	-	-
reviewed	BXGT018814	G-protein coupled bile acid receptor 1	reviewed	G-protein coupled receptor	GPBAR1	-	-	-	>10000

CHEMBL

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
P0DPI0	BXGT007528	Botulinum neurotoxin type A	reviewed	-	botA	IC50	'<'	100000	nM
Q8TDU6	BXGT018814	G-protein coupled bile acid receptor 1	reviewed	G-protein coupled receptor	GPBAR1	EC50	'>'	10000	nM
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	EC50	'='	0	nM
P00921	BXGT005691	Carbonic anhydrase 2	reviewed	-	CA2	Ki	'>'	50000	nM
Q8TDU6	BXGT018814	G-protein coupled bile acid receptor 1	reviewed	G-protein coupled receptor	GPBAR1	Efficacy	'='	0	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03237	Morus macroura	Morus macroura	Medicinal Plant
BXGF03522	Euptelea polyandra	Euptelea polyandra	Medicinal Plant
BXGF03678	Hedera rhombea	Hedera rhombea	Medicinal Plant
BXGF03797	Angylocalyx oligophyllus	Angylocalyx oligophyllus	Others
BXGF03822	Tricalysia okelensis	Tricalysia okelensis	Human Edible Plant
BXGF03885	Abutilon indicum	Abutilon indicum	Medicinal Plant
BXGF05269	Hypericum perforatum	Hypericum perforatum	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}