4-(4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one

Details

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Internal ID 319712c1-1f5e-47bf-9892-3cc1d49ace8d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one
SMILES (Canonical) CC1=C(C(CC(C1)O)(C)C)CCC(=O)C
SMILES (Isomeric) CC1=C(C(CC(C1)O)(C)C)CCC(=O)C
InChI InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,5-8H2,1-4H3
InChI Key KFZDTDKRRFEMEK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H22O2
Molecular Weight 210.31 g/mol
Exact Mass 210.161979940 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 1.40

Synonyms

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DTXSID30556388
KFZDTDKRRFEMEK-UHFFFAOYSA-N
4-(4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one
4-Hydroxy-7,8-dihydro-.beta.-ionone

2D Structure

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2D Structure of 4-(4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.18% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.41% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.55% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.01% 96.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Chamaecyparis formosensis
Tectona grandis

Cross-Links

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PubChem 14135407
LOTUS LTS0074142
wikiData Q82437924