Summary

IMPPAT Phytochemical identifier: IMPHY007692

Phytochemical name: Auricularic acid

Synonymous chemical names:
auricularic acid

External chemical identifiers:
CID:365764

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Chemical structure information

SMILES:
C=CC1C(=C)CCC2C1CCC1C2(C)CCCC1(C)C(=O)O

InChI:
InChI=1S/C20H30O2/c1-5-14-13(2)7-9-16-15(14)8-10-17-19(16,3)11-6-12-20(17,4)18(21)22/h5,14-17H,1-2,6-12H2,3-4H3,(H,21,22)

InChIKey:
XFHAKDIYTJGGSQ-UHFFFAOYSA-N

DeepSMILES:
C=CCC=C)CCCC6CCCC6C)CCCC6C)C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(CCC3CCCCC32)C1

Scaffold Graph/Node level:
CC1CCC2C(CCC3CCCCC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3CCCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid acids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Cleistanthane diterpenoids

NP-Likeness score: 3.015

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Chemical structure download