Summary

IMPPAT Phytochemical identifier: IMPHY001368

Phytochemical name: Piperol A

Synonymous chemical names:
piperol a

External chemical identifiers:
CID:102586046, ZINC:ZINC000238736005

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Chemical structure information

SMILES:
C=CC[C@@]12C[C@H]([C@H]([C@@H]2O)C(=O)C(=C1)OC)c1ccc(c(c1)OC)OC

InChI:
InChI=1S/C20H24O5/c1-5-8-20-10-13(12-6-7-14(23-2)15(9-12)24-3)17(19(20)22)18(21)16(11-20)25-4/h5-7,9,11,13,17,19,22H,1,8,10H2,2-4H3/t13-,17-,19-,20+/m0/s1

InChIKey:
MDBRPWOYUFAZSN-SOUCHZLYSA-N

DeepSMILES:
C=CC[C@]C[C@H][C@H][C@@H]5O))C=O)C=C7)OC)))))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: 1.275

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Chemical structure download