Summary

IMPPAT Phytochemical identifier: IMPHY002893

Phytochemical name: Bisacurone

Synonymous chemical names:
bisacurone

External chemical identifiers:
CID:14287397, ZINC:ZINC000013482181, MolPort-046-687-422

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Chemical structure information

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

InChI:
InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11-,12+,14-,15-/m0/s1

InChIKey:
QJOWFYQIUZMPRY-NEBZKDRISA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Bisabolane sesquiterpenoids

NP-Likeness score: 3.296

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Chemical structure download