Details of the Drug

General Information of Drug (ID: DMU4Q8C)

Drug Name

2beta,3alpha-dihydroxyurs-12-en-28-oic acid

Synonyms

CHEMBL574993; SCHEMBL4456541; (2beta,3alpha)-2,3-Dihydroxy-urs-12-en-28-oic acid; BDBM50346702; ZINC49708319; 856012-03-8; 2beta,3alpha-Dihydroxyurs-12-ene-28-oic acid; 012A038; Adbeta,3a)-2,3-dihydroxy-urs-12-en-28-oic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

472.7

Logarithm of the Partition Coefficient (xlogp)

6.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C30H48O4
IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-10,11-dihydroxy-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-carboxylic acid
Canonical SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI: InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20+,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
InChIKey: HFGSQOYIOKBQOW-FEZPFBHMSA-N