Details of the Drug

General Information of Drug (ID: DMVLW6R)

Drug Name

IMPERATORIN

Synonyms

IMPERATORIN; 482-44-0; Ammidin; Marmelosin; Pentosalen; 8-Isoamylenoxypsoralen; 8-Isopentenyloxypsoralene; Marmelide; NSC 402949; CCRIS 4346; UNII-K713N25C78; 9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one; HSDB 3497; EINECS 207-581-1; 9-(3-Methylbut-2-enyloxy)furo(3,2-g)chromen-7-one; AI3-61725; CHEBI:5885; CHEMBL453805; OLOOJGVNMBJLLR-UHFFFAOYSA-N; 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-butenyl)oxy]-; 9-(3-Methylbut-2-enyloxy)furo[3,2-g]chromen-7-one; K713N25C78

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)

270.28

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H14O4
IUPAC Name: 9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Canonical SMILES: CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C
InChI: InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
InChIKey: OLOOJGVNMBJLLR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10212
ChEBI ID: CHEBI:5885
CAS Number: 482-44-0
TTD ID: D09ROW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 7 receptor (HTR7)	TTO9X1H	5HT7R_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 1B1 (CYP1B1)	OTYXFLSD	CP1B1_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
5-HT 7 receptor (HTR7)	DTT	HTR7	9.79E-01	-0.08	-0.32

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Serotonergic activity-guided phytochemical investigation of the roots of Angelica sinensis. J Nat Prod. 2006 Apr;69(4):536-41.
2	Coumarins are competitive inhibitors of cytochrome P450 1B1, with equal potency for allelic variants. Pharmacogenet Genomics. 2005 Mar;15(3):183-8. doi: 10.1097/01213011-200503000-00007.