Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013773

Phytochemical name: Polygonic acid

Synonymous chemical names:
polygonic acid, Polygonic acid, polygonic-acid

External chemical identifiers:
CID:CID_101317817, ZINC:ZINC000015147919

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Chemical structure information

SMILES:
O=CC1=CC[C@@H]2[C@]([C@H]1C(=O)O)(C)CCCC2(C)C

InChI:
InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)11(14)6-5-10(9-16)12(15)13(17)18/h5,9,11-12H,4,6-8H2,1-3H3,(H,17,18)/t11-,12+,15-/m0/s1

InChIKey:
LRXXFRKMFULWQZ-ZOWXZIJZSA-N

DeepSMILES:
O=CC=CC[C@@H][C@][C@H]6C=O)O)))C)CCCC6C)C

Functional groups:
CC=C(C=O)C, CC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Drimane sesquiterpenoids

NP-Likeness score: 2.795

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Chemical structure download