Details of the Drug

General Information of Drug (ID: DMYEGBC)

Drug Name

ISOLICOFLAVONOL

Synonyms

Isolicoflavonol; 94805-83-1; MLS000697735; CHEMBL457679; SMR000470986; 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one; AC1NSX1R; SCHEMBL5614138; cid_5318585; MolPort-039-052-689; PGCKDCPTJAQQSQ-UHFFFAOYSA-N; HMS2271L11; ZINC13130924; LMPK12111984; 9577AF; BDBM50251003; 5,7,4'-trihydroxy-3'-prenylflavonol; 4',5,7-Trihydroxy-3'-prenylflavonol; SR-01000765807; SR-01000765807-2; 4H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-

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)

354.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C20H18O6
IUPAC Name: 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
Canonical SMILES: CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C
InChI: InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3
InChIKey: PGCKDCPTJAQQSQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5318585
CAS Number: 94805-83-1
TTD ID: D0E5FV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Aromatase inhibitors from Broussonetia papyrifera. J Nat Prod. 2001 Oct;64(10):1286-93.