Summary

IMPPAT Phytochemical identifier: IMPHY010075

Phytochemical name: 6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-3,4-dihydro-2-naphthaldehyde

Synonymous chemical names:
6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-3,4-dihydro-2-naphthaldehyde

External chemical identifiers:
CID:85087683, SureChEMBL:SCHEMBL4653230

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Chemical structure information

SMILES:
O=CC1=Cc2cc(OC)c(cc2C(C1CO)c1ccc(c(c1)OC)O)O

InChI:
InChI=1S/C20H20O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-9,15,20,22-24H,10H2,1-2H3

InChIKey:
PATMJUOZIPKVAS-UHFFFAOYSA-N

DeepSMILES:
O=CC=CcccOC))ccc6CC%10CO)))cccccc6)OC)))O))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2C(c2ccccc2)C1

Scaffold Graph/Node level:
C1CCC(C2CCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(C2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.797

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Chemical structure download