Summary

IMPPAT Phytochemical identifier: IMPHY011400

Phytochemical name: (+)-Piperenol A

Synonymous chemical names:
(+)-piperenol a, piperenol a

External chemical identifiers:
CID:14890278, ChEMBL:CHEMBL4475336, ZINC:ZINC000095914427

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Chemical structure information

SMILES:
O[C@H]1C(=C[C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)O)O)COC(=O)c1ccccc1

InChI:
InChI=1S/C21H20O7/c22-16-11-15(12-27-20(25)13-7-3-1-4-8-13)17(23)19(18(16)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,22-24H,12H2/t16-,17+,18+,19-/m1/s1

InChIKey:
ZOJARMGZFXZIBH-YDZRNGNQSA-N

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

Functional groups:
CC(C)=CC, CO, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1=CCCC(OC(=O)c2ccccc2)C1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCC(OC(O)C2CCCCC2)C1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(CC(C)C2CCCCC2)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.154

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Chemical structure download