(4R)-2-ethyl-4,6,6-trimethylcyclohex-2-en-1-one

Details

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Internal ID 712daed4-55f7-4d01-b9fc-727f3736d6bd
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (4R)-2-ethyl-4,6,6-trimethylcyclohex-2-en-1-one
SMILES (Canonical) CCC1=CC(CC(C1=O)(C)C)C
SMILES (Isomeric) CCC1=C[C@@H](CC(C1=O)(C)C)C
InChI InChI=1S/C11H18O/c1-5-9-6-8(2)7-11(3,4)10(9)12/h6,8H,5,7H2,1-4H3/t8-/m0/s1
InChI Key CEPKOCWFQKOARE-QMMMGPOBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H18O
Molecular Weight 166.26 g/mol
Exact Mass 166.135765193 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.96
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R)-2-ethyl-4,6,6-trimethylcyclohex-2-en-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.9192 91.92%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.5355 53.55%
OATP2B1 inhibitior - 0.8492 84.92%
OATP1B1 inhibitior + 0.8884 88.84%
OATP1B3 inhibitior + 0.9316 93.16%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8227 82.27%
P-glycoprotein inhibitior - 0.9676 96.76%
P-glycoprotein substrate - 0.8819 88.19%
CYP3A4 substrate - 0.5680 56.80%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate - 0.8555 85.55%
CYP3A4 inhibition - 0.9069 90.69%
CYP2C9 inhibition - 0.7577 75.77%
CYP2C19 inhibition - 0.7284 72.84%
CYP2D6 inhibition - 0.9103 91.03%
CYP1A2 inhibition - 0.7872 78.72%
CYP2C8 inhibition - 0.9744 97.44%
CYP inhibitory promiscuity - 0.5183 51.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.4646 46.46%
Eye corrosion - 0.7325 73.25%
Eye irritation + 0.8891 88.91%
Skin irritation + 0.5971 59.71%
Skin corrosion - 0.9572 95.72%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6340 63.40%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation + 0.9561 95.61%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity - 0.5914 59.14%
Acute Oral Toxicity (c) III 0.7190 71.90%
Estrogen receptor binding - 0.9711 97.11%
Androgen receptor binding - 0.8274 82.74%
Thyroid receptor binding - 0.8692 86.92%
Glucocorticoid receptor binding - 0.9699 96.99%
Aromatase binding - 0.8894 88.94%
PPAR gamma - 0.9236 92.36%
Honey bee toxicity - 0.8957 89.57%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9799 97.99%

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 95.94% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.93% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.38% 90.17%
CHEMBL2581 P07339 Cathepsin D 89.98% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.77% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.71% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.41% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.49% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.86% 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.
Backhousia angustifolia

Cross-Links

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PubChem 162870750
LOTUS LTS0138500
wikiData Q104955927