Details of the Drug

General Information of Drug (ID: DMVM78Q)

Drug Name
Olean-12-en-3beta,15alpha-diol
Synonyms CHEMBL491188; Olean-12-en-3beta,15alpha-diol; Oleana-12-ene-3beta,15alpha-diol
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) 442.7
Logarithm of the Partition Coefficient (xlogp) 7.8
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C30H50O2
IUPAC Name
(3S,4aR,6aR,6bS,7S,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,7-diol
Canonical SMILES
C[C@]12CCC(C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H](C2)O)C)C)(C)C)O)C)(C)C
InChI
InChI=1S/C30H50O2/c1-25(2)15-16-27(5)18-24(32)30(8)19(20(27)17-25)9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,30)7/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,27+,28-,29+,30-/m0/s1
InChIKey
XVKHGUQJCRRKSC-WXIGGWTCSA-N
Cross-matching ID
PubChem CID
15601738
TTD ID
D02NCW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA topoisomerase II (TOP2) TT0IHXV TOP2A_HUMAN ; TOP2B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Screening of triterpenoids isolated from Phyllanthus flexuosus for DNA topoisomerase inhibitory activity. J Nat Prod. 2001 Dec;64(12):1545-7.