Summary

IMPPAT Phytochemical identifier: IMPHY016419

Phytochemical name: (R)-4-Hydroxy-2,6,6-trimethyl-2-cyclohexene-1-one

Synonymous chemical names:
4-hydroxy-2,6,6-trimethyl-2-cyclohexen-1-one (crocusatin a)

External chemical identifiers:
CID:11030039, SureChEMBL:SCHEMBL8731685

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Chemical structure information

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

InChI:
InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,7,10H,5H2,1-3H3/t7-/m0/s1

InChIKey:
CZWSBAFIAZKCRV-ZETCQYMHSA-N

DeepSMILES:
O[C@H]C=CC)C=O)CC6)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 2.698

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Chemical structure download