Summary

IMPPAT Phytochemical identifier: IMPHY008892

Phytochemical name: Methyl piperbetol

Synonymous chemical names:
methylpiperbetol

External chemical identifiers:
CID:101715613, ZINC:ZINC000038426882

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Chemical structure information

SMILES:
C=CC[C@]12C=C(OC)C(=O)[C@@H]([C@@H]2OC(=O)C)[C@H]([C@@H]1C)c1ccc(c(c1)OC)OC

InChI:
InChI=1S/C23H28O6/c1-7-10-23-12-18(28-6)21(25)20(22(23)29-14(3)24)19(13(23)2)15-8-9-16(26-4)17(11-15)27-5/h7-9,11-13,19-20,22H,1,10H2,2-6H3/t13-,19+,20-,22-,23-/m0/s1

InChIKey:
BTFCDJSUJSAEKO-QWHDSEALSA-N

DeepSMILES:
C=CC[C@@]C=COC))C=O)[C@@H][C@@H]6OC=O)C))))[C@H][C@@H]7C))cccccc6)OC)))OC

Functional groups:
C=CC, CC(=O)OC, COC(=CC)C(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC1C(c1ccccc1)C2

Scaffold Graph/Node level:
OC1CCC2CC1C(C1CCCCC1)C2

Scaffold Graph level:
CC1CCC2CC1C(C1CCCCC1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Methoxybenzenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.908

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Chemical structure download