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]
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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: CHEBI:17377
CAS Number: 486-60-2
TTD ID: D0D5YP

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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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Heme oxygenase 1 (HMOX1)	OTC1W6UX	HMOX1_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.
2	Notopterygium forbesii Boiss extract and its active constituent phenethyl ferulate attenuate pro-inflammatory responses to lipopolysaccharide in RAW 264.7 macrophages. A "protective" role for oxidative stress?. Chem Res Toxicol. 2009 Aug;22(8):1473-82. doi: 10.1021/tx900163h.