Summary

IMPPAT Phytochemical identifier: IMPHY004927

Phytochemical name: Chinensinaphthol methyl ether

Synonymous chemical names:
chinensinaphthol methyl ether

External chemical identifiers:
CID:5315828, ChEMBL:CHEMBL510411, ZINC:ZINC000014640995

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Chemical structure information

SMILES:
COc1cc(ccc1OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)OC

InChI:
InChI=1S/C22H18O7/c1-24-15-5-4-11(6-16(15)25-2)19-12-7-17-18(29-10-28-17)8-13(12)21(26-3)14-9-27-22(23)20(14)19/h4-8H,9-10H2,1-3H3

InChIKey:
SFPLCCUNXOBTQY-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))ccC=O)OCc5ccc9ccOCOc5c9)))))))))OC

Functional groups:
c1cOCO1, cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2cc3cc4c(cc3c(-c3ccccc3)c21)OCO4

Scaffold Graph/Node level:
OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21

Scaffold Graph level:
CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Arylnaphthalene lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 0.898

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Chemical structure download