Details of the Drug

General Information of Drug (ID: DMIGB7N)

Drug Name
COCHINCHINENIN B
Synonyms COCHINCHINENIN B; CHEMBL254648; BDBM50222763
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): 3 Molecular Weight (mw) 542.6
Logarithm of the Partition Coefficient (xlogp) 6.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C33H34O7
IUPAC Name
3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one
Canonical SMILES
COC1=CC(=C(C=C1CCC(=O)C2=CC=C(C=C2)O)C(CCC3=C(C=C(C=C3)O)OC)C4=CC=C(C=C4)O)OC
InChI
InChI=1S/C33H34O7/c1-38-31-19-27(36)15-8-23(31)9-16-28(21-4-11-25(34)12-5-21)29-18-24(32(39-2)20-33(29)40-3)10-17-30(37)22-6-13-26(35)14-7-22/h4-8,11-15,18-20,28,34-36H,9-10,16-17H2,1-3H3
InChIKey
QFWXEYRQNKRQDH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23634523
TTD ID
D0U4HG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Anti-Helicobacter pylori and thrombin inhibitory components from Chinese dragon's blood, Dracaena cochinchinensis. J Nat Prod. 2007 Oct;70(10):1570-7.