Details of the Drug

General Information of Drug (ID: DMKL59W)

Drug Name

3beta-hydroxyrus-18,20(30)-dien-28-oic acid

Synonyms

CHEMBL479472; 3beta-hydroxyrus-18,20(30)-dien-28-oic acid; BDBM50259782; 3beta-Hydroxyurs-18,20(30)-diene-28-oic acid

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

454.7

Logarithm of the Partition Coefficient (xlogp)

6.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C30H46O3
IUPAC Name: (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES: CC1=C2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)C)(C)C)O)C
InChI: InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h20-23,31H,1,8-17H2,2-7H3,(H,32,33)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1
InChIKey: DZVARQVBYAEZFI-JZQYXDLISA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Herpes simplex virus DNA polymerase UL30 (HSV UL30)	TTIU7X1	DPOL_HHV11	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	DNA polymerase beta inhibitors from Baeckea gunniana. J Nat Prod. 1999 Dec;62(12):1624-6.