Summary

IMPPAT Phytochemical identifier: IMPHY002585

Phytochemical name: (7R,8S)-8-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-7,8-dihydronaphthalen-2-ol

Synonymous chemical names:
(+)-myrisfragransin

External chemical identifiers:
CID:14655081

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Chemical structure information

SMILES:
COc1cc2C=C(C)C(C(c2cc1O)c1ccc(c(c1)OC)O)C

InChI:
InChI=1S/C20H22O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-10,12,20-22H,1-4H3

InChIKey:
XPWUEOIRZVEGJK-UHFFFAOYSA-N

DeepSMILES:
COcccC=CC)CCc6cc%10O))))cccccc6)OC)))O))))))C

Functional groups:
cC=C(C)C, 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: 1.663

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Chemical structure download