Details of the Drug

General Information of Drug (ID: DM1UGQN)

Drug Name
(8R,8'R)-4-hydroxycubebinone
Synonyms
(8R,8'R)-4-hydroxycubebinone; CHEMBL482034; AC1MHYPL; (8R,8''R)-4-hydroxycubebinone; BDBM50259848; 2(3H)-furanone, dihydro-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-, (3R,4R)-
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): 0 Molecular Weight (mw) 416.4
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C22H24O8
IUPAC Name
(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
Canonical SMILES
COC1=CC(=CC(=C1O)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C(=C3)OC)OCO4
InChI
InChI=1S/C22H24O8/c1-25-16-6-12(7-17(26-2)20(16)23)4-14-10-28-22(24)15(14)5-13-8-18(27-3)21-19(9-13)29-11-30-21/h6-9,14-15,23H,4-5,10-11H2,1-3H3/t14-,15+/m0/s1
InChIKey
LSSNBHGWOAHIQS-LSDHHAIUSA-N
Cross-matching ID
PubChem CID
3013841
TTD ID
D0B2ZB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Albendazole monooxygenase (CYP3A4) TTXV4FI CP3A4_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
Albendazole monooxygenase (CYP3A4) DTT CYP3A4 1.02E-14 -3.12 -2.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Potent CYP3A4 inhibitory constituents of Piper cubeba. J Nat Prod. 2005 Jan;68(1):64-8.