Cyclohexene, 4-methyl-1-(1-methylethyl)-

Details

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Internal ID d2ca11de-d5c9-41d3-ad29-aecb8a2d0831
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name 4-methyl-1-propan-2-ylcyclohexene
SMILES (Canonical) CC1CCC(=CC1)C(C)C
SMILES (Isomeric) CC1CCC(=CC1)C(C)C
InChI InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h6,8-9H,4-5,7H2,1-3H3
InChI Key YYCPSEFQLGXPCO-UHFFFAOYSA-N
Popularity 167 references in papers

Physical and Chemical Properties

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Molecular Formula C10H18
Molecular Weight 138.25 g/mol
Exact Mass 138.140850574 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.39
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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Cyclohexene, 4-methyl-1-(1-methylethyl)-
500-00-5
3-p-Menthene
Menthomenthene
xi-p-Menth-3-ene
delta1-p-Menthene
4-methyl-1-propan-2-ylcyclohexene
4-Methyl-1-(1-methylethyl)cyclohexene
BRN 1850192
EINECS 207-896-4
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cyclohexene, 4-methyl-1-(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 + 0.9924 99.24%
Caco-2 + 0.8540 85.40%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.4834 48.34%
OATP2B1 inhibitior - 0.8446 84.46%
OATP1B1 inhibitior + 0.9435 94.35%
OATP1B3 inhibitior + 0.9008 90.08%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.9166 91.66%
P-glycoprotein inhibitior - 0.9805 98.05%
P-glycoprotein substrate - 0.9019 90.19%
CYP3A4 substrate - 0.6794 67.94%
CYP2C9 substrate - 0.8110 81.10%
CYP2D6 substrate - 0.7415 74.15%
CYP3A4 inhibition - 0.9482 94.82%
CYP2C9 inhibition - 0.8961 89.61%
CYP2C19 inhibition - 0.8944 89.44%
CYP2D6 inhibition - 0.9479 94.79%
CYP1A2 inhibition - 0.7845 78.45%
CYP2C8 inhibition - 0.9896 98.96%
CYP inhibitory promiscuity - 0.7288 72.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Warning 0.5287 52.87%
Eye corrosion + 0.6001 60.01%
Eye irritation + 0.9771 97.71%
Skin irritation + 0.8203 82.03%
Skin corrosion - 0.9712 97.12%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5997 59.97%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation + 0.9363 93.63%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.4565 45.65%
Acute Oral Toxicity (c) III 0.7058 70.58%
Estrogen receptor binding - 0.9795 97.95%
Androgen receptor binding - 0.8793 87.93%
Thyroid receptor binding - 0.8829 88.29%
Glucocorticoid receptor binding - 0.8990 89.90%
Aromatase binding - 0.8843 88.43%
PPAR gamma - 0.9250 92.50%
Honey bee toxicity - 0.9528 95.28%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9968 99.68%

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 90.38% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.48% 97.25%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.90% 97.23%
CHEMBL4072 P07858 Cathepsin B 86.78% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.65% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.80% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.09% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.39% 95.56%

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.
Angelica acutiloba
Angelica gigas
Angelica sinensis
Helichrysum ambiguum

Cross-Links

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PubChem 10369
NPASS NPC62252
LOTUS LTS0146054
wikiData Q24716505