Details of the Drug

General Information of Drug (ID: DMV5FZO)

Drug Name
8-(2,2-dimethylpropyl)naringenin
Synonyms 8-(2,2-dimethylpropyl)naringenin
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) 342.4
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H22O5
IUPAC Name
(2S)-8-(2,2-dimethylpropyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES
CC(C)(C)CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O
InChI
InChI=1S/C20H22O5/c1-20(2,3)10-13-14(22)8-15(23)18-16(24)9-17(25-19(13)18)11-4-6-12(21)7-5-11/h4-8,17,21-23H,9-10H2,1-3H3/t17-/m0/s1
InChIKey
SBFJMGDUIWYKMQ-KRWDZBQOSA-N
Cross-matching ID
PubChem CID
16066665
ChEBI ID
CHEMBL216334
TTD ID
D03QHG
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [1]
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Subtle side-chain modifications of the hop phytoestrogen 8-prenylnaringenin result in distinct agonist/antagonist activity profiles for estrogen re... J Med Chem. 2006 Dec 14;49(25):7357-65.