4-(2,2,6-Trimethylcyclohexyl)-3-buten-2-one

Details

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Internal ID 950b28b1-18fa-4a41-abec-a90a5a9f3d62
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (E)-4-(2,2,6-trimethylcyclohexyl)but-3-en-2-one
SMILES (Canonical) CC1CCCC(C1C=CC(=O)C)(C)C
SMILES (Isomeric) CC1CCCC(C1/C=C/C(=O)C)(C)C
InChI InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,10,12H,5-6,9H2,1-4H3/b8-7+
InChI Key YJRODKCOICMRBO-BQYQJAHWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C13H22O
Molecular Weight 194.31 g/mol
Exact Mass 194.167065321 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.59
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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4-(2,2,6-Trimethylcyclohexyl)-3-buten-2-one
36208-32-9
EINECS 252-912-5
Iron,wire
Iron, wire
SCHEMBL813341
SCHEMBL813343
YJRODKCOICMRBO-BQYQJAHWSA-N
LS-47337
e-4-(2,6,6-trimethyl-cyclohexyl)-but-3-en-2-one

2D Structure

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2D Structure of 4-(2,2,6-Trimethylcyclohexyl)-3-buten-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9952 99.52%
Caco-2 + 0.9079 90.79%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4604 46.04%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.9374 93.74%
OATP1B3 inhibitior + 0.8433 84.33%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8539 85.39%
P-glycoprotein inhibitior - 0.9588 95.88%
P-glycoprotein substrate - 0.9559 95.59%
CYP3A4 substrate + 0.5493 54.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8845 88.45%
CYP3A4 inhibition - 0.9565 95.65%
CYP2C9 inhibition - 0.8803 88.03%
CYP2C19 inhibition - 0.8998 89.98%
CYP2D6 inhibition - 0.9621 96.21%
CYP1A2 inhibition - 0.7377 73.77%
CYP2C8 inhibition - 0.8692 86.92%
CYP inhibitory promiscuity - 0.8372 83.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.6110 61.10%
Eye corrosion - 0.6190 61.90%
Eye irritation - 0.5360 53.60%
Skin irritation + 0.8409 84.09%
Skin corrosion - 0.9785 97.85%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6691 66.91%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.6261 62.61%
skin sensitisation + 0.9437 94.37%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity - 0.6000 60.00%
Mitochondrial toxicity - 0.8914 89.14%
Nephrotoxicity + 0.5457 54.57%
Acute Oral Toxicity (c) III 0.7394 73.94%
Estrogen receptor binding - 0.8444 84.44%
Androgen receptor binding - 0.8334 83.34%
Thyroid receptor binding - 0.6344 63.44%
Glucocorticoid receptor binding - 0.8026 80.26%
Aromatase binding - 0.9031 90.31%
PPAR gamma - 0.9082 90.82%
Honey bee toxicity - 0.8375 83.75%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9680 96.80%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.50% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.96% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.04% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 85.69% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.84% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.03% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.41% 92.94%
CHEMBL2061 P19793 Retinoid X receptor alpha 81.25% 91.67%
CHEMBL5255 O00206 Toll-like receptor 4 80.78% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.45% 97.09%

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.
Aristolochia debilis
Aucklandia costus
Ephedra sinica

Cross-Links

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PubChem 6431122
NPASS NPC126853