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]
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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

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]

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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.