Summary

IMPPAT Phytochemical identifier: IMPHY005421

Phytochemical name: Carabrone

Synonymous chemical names:
carabron, carabrone

External chemical identifiers:
CID:164879, ChEMBL:CHEMBL3315226, ZINC:ZINC000001561231, MolPort-001-742-430

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Chemical structure information

SMILES:
CC(=O)CC[C@H]1[C@H]2[C@]1(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1

InChI:
InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11+,12+,13-,15-/m1/s1

InChIKey:
AGIQIKMGJVLKMA-NLRWUALESA-N

DeepSMILES:
CC=O)CC[C@H][C@H][C@]3C)C[C@@H][C@H]C6)C=C)C=O)O5

Functional groups:
C=C1CCOC1=O, CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3CC3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CC3CC3CC21

Scaffold Graph level:
CC1CC2CC3CC3CC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Carabrane sesquiterpenoids

NP-Likeness score: 3.364

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Chemical structure download