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
ChEBI ID
CHEMBL491188
TTD ID
D02NCW
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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.