alpha,alpha,4-Trimethylcyclohexene-1-methanol

Details

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Internal ID 027b479a-4c6d-4503-8cb2-0788437251ab
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name 2-(4-methylcyclohexen-1-yl)propan-2-ol
SMILES (Canonical) CC1CCC(=CC1)C(C)(C)O
SMILES (Isomeric) CC1CCC(=CC1)C(C)(C)O
InChI InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h6,8,11H,4-5,7H2,1-3H3
InChI Key HMXMWOXFKFLOGK-UHFFFAOYSA-N
Popularity 14 references in papers

Physical and Chemical Properties

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Molecular Formula C10H18O
Molecular Weight 154.25 g/mol
Exact Mass 154.135765193 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.50
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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18479-65-7
alpha,alpha,4-Trimethylcyclohexene-1-methanol
2-(4-methylcyclohexen-1-yl)propan-2-ol
1-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-
EINECS 261-239-6
58409-60-2
EINECS 242-365-0
p-menth-3-en-8-ol
1-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-
SCHEMBL6757586
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of alpha,alpha,4-Trimethylcyclohexene-1-methanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 + 0.8240 82.40%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.4268 42.68%
OATP2B1 inhibitior - 0.8448 84.48%
OATP1B1 inhibitior + 0.9523 95.23%
OATP1B3 inhibitior + 0.8719 87.19%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.9150 91.50%
P-glycoprotein inhibitior - 0.9802 98.02%
P-glycoprotein substrate - 0.9082 90.82%
CYP3A4 substrate - 0.6196 61.96%
CYP2C9 substrate - 0.5790 57.90%
CYP2D6 substrate - 0.7630 76.30%
CYP3A4 inhibition - 0.8411 84.11%
CYP2C9 inhibition - 0.6034 60.34%
CYP2C19 inhibition - 0.7049 70.49%
CYP2D6 inhibition - 0.9322 93.22%
CYP1A2 inhibition - 0.8390 83.90%
CYP2C8 inhibition - 0.9131 91.31%
CYP inhibitory promiscuity - 0.7187 71.87%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7828 78.28%
Carcinogenicity (trinary) Non-required 0.5811 58.11%
Eye corrosion - 0.8463 84.63%
Eye irritation + 0.9526 95.26%
Skin irritation + 0.7998 79.98%
Skin corrosion - 0.9750 97.50%
Ames mutagenesis - 0.8232 82.32%
Human Ether-a-go-go-Related Gene inhibition - 0.6483 64.83%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.6428 64.28%
skin sensitisation + 0.8883 88.83%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity - 0.8667 86.67%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.6975 69.75%
Acute Oral Toxicity (c) IV 0.6381 63.81%
Estrogen receptor binding - 0.9609 96.09%
Androgen receptor binding - 0.7892 78.92%
Thyroid receptor binding - 0.7816 78.16%
Glucocorticoid receptor binding - 0.8485 84.85%
Aromatase binding - 0.8874 88.74%
PPAR gamma - 0.9169 91.69%
Honey bee toxicity - 0.8956 89.56%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9854 98.54%

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 96.33% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.87% 91.11%
CHEMBL2581 P07339 Cathepsin D 88.55% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.12% 96.09%

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.
Achillea grandifolia
Artemisia capillaris
Satureja hortensis

Cross-Links

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PubChem 86752
LOTUS LTS0089572
wikiData Q82863677