Summary

IMPPAT Phytochemical identifier: IMPHY002295

Phytochemical name: (6R,7S,8S)-8-(1,3-benzodioxol-5-yl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol

Synonymous chemical names:
otobaphenol

External chemical identifiers:
CID:101289780, ZINC:ZINC000014618724

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Chemical structure information

SMILES:
COc1cc2C[C@@H](C)[C@@H]([C@H](c2cc1O)c1ccc2c(c1)OCO2)C

InChI:
InChI=1S/C20H22O4/c1-11-6-14-8-18(22-3)16(21)9-15(14)20(12(11)2)13-4-5-17-19(7-13)24-10-23-17/h4-5,7-9,11-12,20-21H,6,10H2,1-3H3/t11-,12+,20+/m1/s1

InChIKey:
TVALHGLZOXCNTD-JGRMJRGVSA-N

DeepSMILES:
COcccC[C@@H]C)[C@@H][C@H]c6cc%10O))))cccccc6)OCO5)))))))))C

Functional groups:
c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCC2c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2C(C1)CCCC2C1CCC2OCOC2C1

Scaffold Graph level:
C1CC2CCC(C3CCCC4CCCCC43)CC2C1

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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: 1.556

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Chemical structure download