Details of the Drug

General Information of Drug (ID: DMXURM8)

Drug Name
8-n-undecylnaringenin
Synonyms 8-n-undecylnaringenin
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): 2 Molecular Weight (mw) 426.5
Logarithm of the Partition Coefficient (xlogp) 8.1
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H34O5
IUPAC Name
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-undecyl-2,3-dihydrochromen-4-one
Canonical SMILES
CCCCCCCCCCCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O
InChI
InChI=1S/C26H34O5/c1-2-3-4-5-6-7-8-9-10-11-20-21(28)16-22(29)25-23(30)17-24(31-26(20)25)18-12-14-19(27)15-13-18/h12-16,24,27-29H,2-11,17H2,1H3/t24-/m0/s1
InChIKey
MQGTUCCMXKRAMD-DEOSSOPVSA-N
Cross-matching ID
PubChem CID
44418726
TTD ID
D05KXP

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.