Summary

IMPPAT Phytochemical identifier: IMPHY009299

Phytochemical name: Palustric acid

Synonymous chemical names:
palustric acid

External chemical identifiers:
CID:443613, ChEBI:29660, FDASRS:A2QAG30V3T, SureChEMBL:SCHEMBL151741

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Chemical structure information

SMILES:
CC(C1=CC2=C(CC1)[C@@]1(C)CCC[C@@]([C@@H]1CC2)(C)C(=O)O)C

InChI:
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1

InChIKey:
MLBYBBUZURKHAW-MISYRCLQSA-N

DeepSMILES:
CCC=CC=CCC6))[C@@]C)CCC[C@@][C@@H]6CC%10)))C)C=O)O)))))))))))C

Functional groups:
CC(=O)O, CC1=CC(C)=C(C)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=C(CC1)C1CCCCC1CC2

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids

NP-Likeness score: 2.955

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Chemical structure download