Summary

IMPPAT Phytochemical identifier: IMPHY001294

Phytochemical name: Cupressicacid

Synonymous chemical names:
cupressic acid

External chemical identifiers:
CID:44584269, ChEMBL:CHEMBL457163, ZINC:ZINC000040848442

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Chemical structure information

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

InChI:
InChI=1S/C20H32O3/c1-6-18(3,23)13-10-15-14(2)8-9-16-19(15,4)11-7-12-20(16,5)17(21)22/h6,15-16,23H,1-2,7-13H2,3-5H3,(H,21,22)/t15-,16+,18-,19+,20-/m0/s1

InChIKey:
LMODNMXJBXUOQF-ZRSLWSEBSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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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: Labdane diterpenoids

NP-Likeness score: 3.093

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Chemical structure download