Details of the Drug

General Information of Drug (ID: DMOA54M)

Drug Name
Methyl3beta-hydroxyolean-12-en-27-oate
Synonyms CHEMBL207494; methyl3beta-hydroxyolean-12-en-27-oate
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) 470.7
Logarithm of the Partition Coefficient (xlogp) 8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C31H50O3
IUPAC Name
methyl (4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylate
Canonical SMILES
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C(=O)OC
InChI
InChI=1S/C31H50O3/c1-26(2)15-16-28(5)17-18-31(25(33)34-8)20(21(28)19-26)9-10-23-29(6)13-12-24(32)27(3,4)22(29)11-14-30(23,31)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22?,23+,24-,28+,29-,30+,31+/m0/s1
InChIKey
HEDYWHFMTAMIIX-IPZPPPCKSA-N
Cross-matching ID
PubChem CID
44411982
TTD ID
D0E1UG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PTPN1 messenger RNA (PTPN1 mRNA) TTELIN2 PTN1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
PTPN1 messenger RNA (PTPN1 mRNA) DTT PTPN1 9.44E-01 7.21E-03 0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Protein tyrosine phosphatase 1B inhibitory activity of triterpenes isolated from Astilbe koreana. Bioorg Med Chem Lett. 2006 Jun 15;16(12):3273-6.