4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]butan-2-one

Details

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Internal ID 70e57f91-2818-429d-b331-005f3d66416b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]butan-2-one
SMILES (Canonical) CC1CC(CC(C1CCC(=O)C)(C)C)O
SMILES (Isomeric) C[C@@H]1C[C@@H](CC([C@H]1CCC(=O)C)(C)C)O
InChI InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9,11-12,15H,5-8H2,1-4H3/t9-,11+,12+/m1/s1
InChI Key GZFXCGAUFAQBLT-USWWRNFRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C13H24O2
Molecular Weight 212.33 g/mol
Exact Mass 212.177630004 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 2.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]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
CHEMBL4040 P28482 MAP kinase ERK2 98.12% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.63% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.88% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.74% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 85.77% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.05% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.64% 97.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.45% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.88% 94.33%
CHEMBL2581 P07339 Cathepsin D 80.29% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.10% 100.00%

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.
Sedum sarmentosum

Cross-Links

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PubChem 16216868
LOTUS LTS0090748
wikiData Q105024372