Summary

IMPPAT Phytochemical identifier: IMPHY001807

Phytochemical name: Oxomatairesinol

Synonymous chemical names:
oxomatairesinol

External chemical identifiers:
CID:11440181, ChEMBL:CHEMBL4204857, ZINC:ZINC000014646833

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Chemical structure information

SMILES:
COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1C(=O)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H20O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,21-22H,7,10H2,1-2H3/t13-,14+/m1/s1

InChIKey:
VBBXDTGECAKSAY-KGLIPLIRSA-N

DeepSMILES:
COcccccc6O))))C[C@H]C=O)OC[C@@H]5C=O)cccccc6)OC)))O

Functional groups:
COC(C)=O, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(C(=O)c2ccccc2)C1Cc1ccccc1

Scaffold Graph/Node level:
OC1OCC(C(O)C2CCCCC2)C1CC1CCCCC1

Scaffold Graph level:
CC1CCC(C(C)C2CCCCC2)C1CC1CCCCC1

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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: Dibenzylbutyrolactone lignans

NP-Likeness score: 0.948

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Chemical structure download