Summary
IMPPAT Phytochemical identifier: IMPHY013191
Phytochemical name: Isohernandin
Synonymous chemical names:isohernandin
External chemical identifiers:CID:14283388
Chemical structure information
SMILES:
COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1c(OC)c1c(c2)OCO1InChI:
InChI=1S/C23H24O8/c1-25-14-6-12(7-15(26-2)20(14)27-3)17-18-11(5-13-9-29-23(24)19(13)17)8-16-21(22(18)28-4)31-10-30-16/h6-8,13,17,19H,5,9-10H2,1-4H3/t13-,17-,19-/m0/s1InChIKey:
SXYMZPDEDWTMMB-IXDGSTSKSA-NDeepSMILES:
COcccccc6OC)))OC))))[C@@H][C@H]C=O)OC[C@@H]5Ccc9cOC))ccc6)OCO5Functional groups:
COC(C)=O, c1cOCO1, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4Scaffold Graph/Node level:
OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21Scaffold Graph level:
CC1CCC2CC3CC4CCCC4CC3C(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: 1.553
Chemical structure download
