Summary

IMPPAT Phytochemical identifier: IMPHY002191

Phytochemical name: Piperol B

Synonymous chemical names:
piperol b

External chemical identifiers:
CID:101715614

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Chemical structure information

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

InChI:
InChI=1S/C21H26O5/c1-6-9-21-11-16(26-5)19(22)18(20(21)23)17(12(21)2)13-7-8-14(24-3)15(10-13)25-4/h6-8,10-12,17-18,20,23H,1,9H2,2-5H3/t12-,17+,18-,20-,21-/m0/s1

InChIKey:
WHHWCIFCUMPODM-VSTITZPBSA-N

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

Functional groups:
C=CC, CO, 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: 1.856

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Chemical structure download