Summary

IMPPAT Phytochemical identifier: IMPHY007537

Phytochemical name: (+)-Neoolivil

Synonymous chemical names:
(+)-neoolivil

External chemical identifiers:
CID:9976812, ChEMBL:CHEMBL464631, ZINC:ZINC000040873153

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Chemical structure information

SMILES:
OC[C@H]1[C@@H](O[C@H]([C@@H]1CO)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)23)19-13(9-21)14(10-22)20(27-19)12-4-6-16(24)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1

InChIKey:
NYDZRKZVFLLTLO-NSMLZSOPSA-N

DeepSMILES:
OC[C@H][C@@H]O[C@H][C@@H]5CO)))cccccc6)OC)))O)))))))cccccc6)OC)))O

Functional groups:
CO, COC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCC(c3ccccc3)O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC(C3CCCCC3)O2)CC1

Scaffold Graph level:
C1CCC(C2CCC(C3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furanoid lignans

NP-Likeness score: 1.135

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Chemical structure download