Details of the Drug

General Information of Drug (ID: DMDITNB)

Drug Name
BERGAPTOL
Synonyms
Bergaptol; 486-60-2; 5-Hydroxypsoralen; 4-Hydroxy-7H-furo[3,2-g]chromen-7-one; 5-Hydroxyfuranocoumarin; Psoralin, 5-hydroxy-; UNII-KTC8ANI30F; 4-Hydroxybergapten; 7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy-; NSC341958; KTC8ANI30F; 4-oxidanylfuro[3,2-g]chromen-7-one; NSC 341958; 5-Hydroxy-6,7-furanocoumarin; CHEMBL242711; CHEBI:17377; GIJHDGJRTUSBJR-UHFFFAOYSA-N; 4-hydroxyfuro[3,2-g]chromen-7-one; AK158894; Bergaptols; 5-Hydroxy-Psoralen; 5-Hydroxyfurocoumarin; AC1NQWYH; 5-HYDROXY-PSORALIN; 7H-Furo[3, 4-hydroxy-; BSPBio_002390
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) 202.16
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H6O4
IUPAC Name
4-hydroxyfuro[3,2-g]chromen-7-one
Canonical SMILES
C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O
InChI
InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H
InChIKey
GIJHDGJRTUSBJR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5280371
ChEBI ID
CHEMBL242711
CAS Number
486-60-2
TTD ID
D0D5YP
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Radical scavenging and cytochrome P450 3A4 inhibitory activity of bergaptol and geranylcoumarin from grapefruit. Bioorg Med Chem. 2007 Jun 1;15(11):3684-91.