Details of the Drug

General Information of Drug (ID: DMYVBHT)

Drug Name
(2S)-5,7,2',4'-tetrahydroxyflavanone
Synonyms
steppogenin; 56486-94-3; (2S)-5,7,2',4'-tetrahydroxyflavanone; CHEMBL458395; (+)-Norartocarpanone; SCHEMBL6822729; QBLQLKNOKUHRCH-ZDUSSCGKSA-N; MolPort-035-705-966; ZINC14728050; BDBM50251005; AKOS032962442; (2S)-5,7,2'',4''-tetrahydroxyflavanone; W1600; (S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one; (2s)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4h-chromen -4-one
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) 288.25
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H12O6
IUPAC Name
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Canonical SMILES
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)O)O
InChI
InChI=1S/C15H12O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,16-19H,6H2/t13-/m0/s1
InChIKey
QBLQLKNOKUHRCH-ZDUSSCGKSA-N
Cross-matching ID
PubChem CID
10356745
ChEBI ID
CHEMBL458395
CAS Number
56486-94-3
TTD ID
D09XKH
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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.