Summary

IMPPAT Phytochemical identifier: IMPHY001073

Phytochemical name: Piperbetol

Synonymous chemical names:
piperbetol

External chemical identifiers:
CID:10385474, ChEMBL:CHEMBL519704, ZINC:ZINC000038557831

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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)O

InChI:
InChI=1S/C22H26O6/c1-6-9-22-11-17(27-5)20(25)19(21(22)28-13(3)23)18(12(22)2)14-7-8-15(24)16(10-14)26-4/h6-8,10-12,18-19,21,24H,1,9H2,2-5H3/t12-,18+,19-,21-,22-/m0/s1

InChIKey:
ZCLWBGXLYWCXHJ-OEYDJLRNSA-N

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

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

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 2.249

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Chemical structure download