Summary

IMPPAT Phytochemical identifier: IMPHY001634

Phytochemical name: (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one

Synonymous chemical names:
dihydrovomifoliol

External chemical identifiers:
CID:15847407

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Chemical structure information

SMILES:
O=C1CC(C)[C@](C(C1)(C)C)(O)/C=C/[C@H](O)C

InChI:
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+/t9?,10-,13-/m1/s1

InChIKey:
IHDJYDVWNNFPHR-CPAUUISZSA-N

DeepSMILES:
O=CCCC)[C@]CC6)C)C))O)/C=C/[C@H]O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-), Megastigmanes

NP-Likeness score: 3.027

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Chemical structure download