Details of the Drug

General Information of Drug (ID: DMFMY1L)

Drug Name
IGERNELLIN
Synonyms igernellin; CHEMBL442427; SCHEMBL6834704
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) 372.6
Logarithm of the Partition Coefficient (xlogp) 7.1
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C25H40O2
IUPAC Name
(E)-2-[3-(furan-3-yl)propyl]-6-methyl-8-(2,6,6-trimethylcyclohex-2-en-1-yl)oct-5-en-1-ol
Canonical SMILES
CC1=CCCC(C1CC/C(=C/CCC(CCCC2=COC=C2)CO)/C)(C)C
InChI
InChI=1S/C25H40O2/c1-20(13-14-24-21(2)9-7-16-25(24,3)4)8-5-10-22(18-26)11-6-12-23-15-17-27-19-23/h8-9,15,17,19,22,24,26H,5-7,10-14,16,18H2,1-4H3/b20-8+
InChIKey
UJVZMYQCMKGVLL-DNTJNYDQSA-N
Cross-matching ID
PubChem CID
9947690
ChEBI ID
CHEMBL442427
TTD ID
D03NLE
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 15-lipoxygenase (15-LOX) TTN9T81 LOX15_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Exploring sponge-derived terpenoids for their potency and selectivity against 12-human, 15-human, and 15-soybean lipoxygenases. J Nat Prod. 2003 Feb;66(2):230-5.