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]
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
ChEBI ID
CHEMBL457679
CAS Number
94805-83-1
TTD ID
D0E5FV
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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]
Molecular Interaction Atlas (MIA) 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.