Summary

IMPPAT Phytochemical identifier: IMPHY014563

Phytochemical name: Cedrolic acid

Synonymous chemical names:
cedrolic acid

External chemical identifiers:
CID:101593499, ZINC:ZINC000238758682

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@H](C3)[C@]2(C)C(=O)O)(C)O

InChI:
InChI=1S/C15H24O3/c1-9-4-5-10-14(3,12(16)17)11-8-15(9,10)7-6-13(11,2)18/h9-11,18H,4-8H2,1-3H3,(H,16,17)/t9-,10+,11+,13-,14-,15+/m1/s1

InChIKey:
FCNHCYIIJBAGAO-BIDNSIISSA-N

DeepSMILES:
C[C@@H]CC[C@@H][C@]5CC[C@@][C@H]C6)[C@]7C)C=O)O))))C)O

Functional groups:
CC(=O)O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph/Node level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph level:
C1CC2CC3CCCC3(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cedrane and Isocedrane sesquiterpenoids

NP-Likeness score: 2.564

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Chemical structure download