Summary
IMPPAT Phytochemical identifier: IMPHY004106
Phytochemical name: Sikkimotoxin
Synonymous chemical names:sikkimotoxin
External chemical identifiers:CID:3010626, ChEMBL:CHEMBL2288931, ZINC:ZINC000033503715, FDASRS:P32T3N2QMR
Chemical structure information
SMILES:
COc1cc2[C@H](O)[C@H]3COC(=O)[C@@H]3[C@@H](c2cc1OC)c1cc(OC)c(c(c1)OC)OCInChI:
InChI=1S/C23H26O8/c1-26-15-8-12-13(9-16(15)27-2)21(24)14-10-31-23(25)20(14)19(12)11-6-17(28-3)22(30-5)18(7-11)29-4/h6-9,14,19-21,24H,10H2,1-5H3/t14-,19+,20-,21-/m0/s1InChIKey:
JQNGRAVMNACCCG-MGNXDGSBSA-NDeepSMILES:
COccc[C@H]O)[C@H]COC=O)[C@@H]5[C@@H]c9cc%13OC)))))cccOC))ccc6)OC)))OCFunctional groups:
CO, COC(C)=O, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OCC2Cc3ccccc3C(c3ccccc3)C12Scaffold Graph/Node level:
OC1OCC2CC3CCCCC3C(C3CCCCC3)C21Scaffold Graph level:
CC1CCC2CC3CCCCC3C(C3CCCCC3)C12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Lignan lactones
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Arylnaphthalene and aryltetralin lignans
NP-Likeness score: 1.4
Chemical structure download
