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]
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
PubChem CID
10718553
TTD ID
D00XVS

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]
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.