Details of the Drug

General Information of Drug (ID: DMNYH3X)

Drug Name
(-)-dihydroclusin
Synonyms (-)-dihydroclusin; CHEMBL469916; 73149-51-6; (-)-Dihydroclusin; AC1L7BWU; DTXSID10318502; BDBM50259874; NSC332042; NSC-332042
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) 404.5
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H28O7
IUPAC Name
(2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol
Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C[C@@H](CO)[C@@H](CC2=CC3=C(C=C2)OCO3)CO
InChI
InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3/t16-,17-/m0/s1
InChIKey
FDHFWHRGVDRJIK-IRXDYDNUSA-N
Cross-matching ID
PubChem CID
332806
ChEBI ID
CHEMBL469916
CAS Number
73149-51-6
TTD ID
D06MLU
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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]
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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
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References

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