2-Cyclohexen-1-one, 5-methyl-2-(1-methylethyl)-

Details

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Internal ID f626a3c9-9fc9-4356-9a95-6f31fb80395e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name 5-methyl-2-propan-2-ylcyclohex-2-en-1-one
SMILES (Canonical) CC1CC=C(C(=O)C1)C(C)C
SMILES (Isomeric) CC1CC=C(C(=O)C1)C(C)C
InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h5,7-8H,4,6H2,1-3H3
InChI Key OAYBZGPDRAMDNF-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C10H16O
Molecular Weight 152.23 g/mol
Exact Mass 152.120115130 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.57
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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5113-66-6
2-Cyclohexen-1-one, 5-methyl-2-(1-methylethyl)-
SCHEMBL6360973
DTXSID00863490
OAYBZGPDRAMDNF-UHFFFAOYSA-N
2-Isopropyl-5-methyl-2-cyclohexen-1-one #
5-Methyl-2-(1-methylethyl)-2-cyclohexen-1-one
5-methyl-2-(propan-2-yl)cyclohex-2-en-1-one

2D Structure

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2D Structure of 2-Cyclohexen-1-one, 5-methyl-2-(1-methylethyl)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 + 0.7708 77.08%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6360 63.60%
OATP2B1 inhibitior - 0.8511 85.11%
OATP1B1 inhibitior + 0.9651 96.51%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8417 84.17%
P-glycoprotein inhibitior - 0.9745 97.45%
P-glycoprotein substrate - 0.9389 93.89%
CYP3A4 substrate - 0.6956 69.56%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8631 86.31%
CYP3A4 inhibition - 0.9482 94.82%
CYP2C9 inhibition - 0.8898 88.98%
CYP2C19 inhibition - 0.7962 79.62%
CYP2D6 inhibition - 0.9325 93.25%
CYP1A2 inhibition - 0.8155 81.55%
CYP2C8 inhibition - 0.9963 99.63%
CYP inhibitory promiscuity - 0.7779 77.79%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6527 65.27%
Carcinogenicity (trinary) Non-required 0.4969 49.69%
Eye corrosion - 0.6805 68.05%
Eye irritation + 0.9780 97.80%
Skin irritation + 0.6547 65.47%
Skin corrosion - 0.9588 95.88%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6875 68.75%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.8125 81.25%
skin sensitisation + 0.9565 95.65%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.6222 62.22%
Mitochondrial toxicity - 0.9500 95.00%
Nephrotoxicity + 0.5298 52.98%
Acute Oral Toxicity (c) III 0.5071 50.71%
Estrogen receptor binding - 0.9862 98.62%
Androgen receptor binding - 0.9144 91.44%
Thyroid receptor binding - 0.8529 85.29%
Glucocorticoid receptor binding - 0.9157 91.57%
Aromatase binding - 0.8292 82.92%
PPAR gamma - 0.9373 93.73%
Honey bee toxicity - 0.8680 86.80%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9382 93.82%

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
CHEMBL2581 P07339 Cathepsin D 94.21% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.80% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.44% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.15% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.04% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.22% 93.56%

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.
Erucaria microcarpa
Juncus effusus
Leonurus japonicus

Cross-Links

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PubChem 107372
NPASS NPC310099
LOTUS LTS0182737
wikiData Q104667354