acompound

Showing entry for 2Alpha,19Alpha-Dihydroxy-3-Oxo-12-Ursen-28-Oic Acid

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0048539
Compound Name	2Alpha,19Alpha-Dihydroxy-3-Oxo-12-Ursen-28-Oic Acid
Structure
Formula	C30H46O5
InchiKey	LJORXTIGOHMBOS-OTRVPSFMSA-N
SMILES	O[C@@H]1C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C
Inchi	InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,26+,27-,28-,29-,30+/m1/s1
IUPAC	(1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Molecular Weight	486.33
Pubchem Id	637229
Chembl Id	CHEMBL459413

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

n.a

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

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
Q9YQ12	BXGT022394	Protease	unreviewed	-	protease	Inhibition	'='	72	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00162	Red raspberry	Rubus idaeus	Fruits
BXGF04997	Geum japonicum	Geum japonicum	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}