Cyclohexanol, 2-methyl-5-(1-methylethyl)-, (1alpha,2beta,5alpha)-

Details

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Internal ID 9b255a9d-1b3f-41fa-a2a7-42b75f63f7d6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name (1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexan-1-ol
SMILES (Canonical) CC1CCC(CC1O)C(C)C
SMILES (Isomeric) C[C@H]1CC[C@@H](C[C@@H]1O)C(C)C
InChI InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)10(11)6-9/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
InChI Key ULJXKUJMXIVDOY-GUBZILKMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C10H20O
Molecular Weight 156.26 g/mol
Exact Mass 156.151415257 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.44
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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(1S)-(+)-Carvomenthol
Cyclohexanol, 2-methyl-5-(1-methylethyl)-, (1.alpha.,2.beta.,5.alpha.)-
1845-59-6
(+)-Carvomenthol
SCHEMBL12449332
ULJXKUJMXIVDOY-GUBZILKMSA-N
DTXSID701020781
(1S,2S,5S)-2-Methyl-5-isopropylcyclohexane-1-ol
5-Isopropyl-2-methylcyclohexanol, (1.alpha.,2.beta.,5.alpha.)-

2D Structure

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2D Structure of Cyclohexanol, 2-methyl-5-(1-methylethyl)-, (1alpha,2beta,5alpha)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 + 0.5502 55.02%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6714 67.14%
OATP2B1 inhibitior - 0.8426 84.26%
OATP1B1 inhibitior + 0.9601 96.01%
OATP1B3 inhibitior + 0.9500 95.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.9667 96.67%
P-glycoprotein inhibitior - 0.9762 97.62%
P-glycoprotein substrate - 0.8401 84.01%
CYP3A4 substrate - 0.6034 60.34%
CYP2C9 substrate - 0.8151 81.51%
CYP2D6 substrate - 0.6696 66.96%
CYP3A4 inhibition - 0.9458 94.58%
CYP2C9 inhibition - 0.8484 84.84%
CYP2C19 inhibition - 0.9185 91.85%
CYP2D6 inhibition - 0.9451 94.51%
CYP1A2 inhibition - 0.7188 71.88%
CYP2C8 inhibition - 0.9752 97.52%
CYP inhibitory promiscuity - 0.9546 95.46%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.7397 73.97%
Eye corrosion + 0.5163 51.63%
Eye irritation + 0.9198 91.98%
Skin irritation + 0.8623 86.23%
Skin corrosion - 0.6193 61.93%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6687 66.87%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.7041 70.41%
skin sensitisation + 0.8443 84.43%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity - 0.7223 72.23%
Acute Oral Toxicity (c) III 0.8431 84.31%
Estrogen receptor binding - 0.9132 91.32%
Androgen receptor binding - 0.7673 76.73%
Thyroid receptor binding - 0.8034 80.34%
Glucocorticoid receptor binding - 0.8460 84.60%
Aromatase binding - 0.9006 90.06%
PPAR gamma - 0.9187 91.87%
Honey bee toxicity - 0.8648 86.48%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9059 90.59%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.93% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.81% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.20% 97.25%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.38% 97.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.22% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.93% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.54% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 83.41% 91.49%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.72% 95.71%
CHEMBL2581 P07339 Cathepsin D 81.66% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 80.98% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.38% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.24% 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.
Artemisia annua
Artemisia argyi
Orixa japonica

Cross-Links

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PubChem 6432473
NPASS NPC248685