Summary

IMPPAT Phytochemical identifier: IMPHY006531

Phytochemical name: Isocupressic acid

Synonymous chemical names:
isocupressic acid

External chemical identifiers:
CID:6438138, ChEMBL:CHEMBL511193, ZINC:ZINC000033953779, SureChEMBL:SCHEMBL13532265, MolPort-039-052-462

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Chemical structure information

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

InChI:
InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1

InChIKey:
DOYKMKZYLAAOGH-DOEMEAPXSA-N

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

Functional groups:
C/C=C(/C)C, C=C(C)C, 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, Norlabdane diterpenoids

NP-Likeness score: 3.216

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Chemical structure download