1-Cyclohexylnonene

Details

Top
Internal ID 4467e618-f685-46e4-b173-48a476dbe89f
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins
IUPAC Name [(E)-non-1-enyl]cyclohexane
SMILES (Canonical) CCCCCCCC=CC1CCCCC1
SMILES (Isomeric) CCCCCCC/C=C/C1CCCCC1
InChI InChI=1S/C15H28/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h9,12,15H,2-8,10-11,13-14H2,1H3/b12-9+
InChI Key MBCLPXXVLKGFPM-FMIVXFBMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C15H28
Molecular Weight 208.38 g/mol
Exact Mass 208.219100893 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.48
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

Top
1-Cyclohexyl-1-nonene
(1E)-1-Nonenylcyclohexane
(1E)-1-Nonenylcyclohexane #
(1E)-1-Cyclohexyl-1-nonene
(1Z)-1-Cyclohexyl-1-nonene
[(E)-non-1-enyl]-cyclohexane
MBCLPXXVLKGFPM-FMIVXFBMSA-N
AKOS015907162

2D Structure

Top
2D Structure of 1-Cyclohexylnonene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9952 99.52%
Caco-2 + 0.9267 92.67%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Plasma membrane 0.4241 42.41%
OATP2B1 inhibitior - 0.8509 85.09%
OATP1B1 inhibitior + 0.8806 88.06%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6824 68.24%
P-glycoprotein inhibitior - 0.9578 95.78%
P-glycoprotein substrate - 0.8921 89.21%
CYP3A4 substrate - 0.5960 59.60%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.7561 75.61%
CYP3A4 inhibition - 0.9717 97.17%
CYP2C9 inhibition - 0.9180 91.80%
CYP2C19 inhibition - 0.9162 91.62%
CYP2D6 inhibition - 0.9337 93.37%
CYP1A2 inhibition + 0.5111 51.11%
CYP2C8 inhibition - 0.7752 77.52%
CYP inhibitory promiscuity - 0.5448 54.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.5225 52.25%
Eye corrosion + 0.9817 98.17%
Eye irritation + 0.9583 95.83%
Skin irritation + 0.8161 81.61%
Skin corrosion - 0.9649 96.49%
Ames mutagenesis - 0.8637 86.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4076 40.76%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5843 58.43%
skin sensitisation + 0.9668 96.68%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.8930 89.30%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity - 0.7058 70.58%
Acute Oral Toxicity (c) III 0.8612 86.12%
Estrogen receptor binding - 0.6253 62.53%
Androgen receptor binding - 0.8072 80.72%
Thyroid receptor binding + 0.5215 52.15%
Glucocorticoid receptor binding - 0.6790 67.90%
Aromatase binding - 0.7755 77.55%
PPAR gamma - 0.5295 52.95%
Honey bee toxicity - 0.9879 98.79%
Biodegradation + 0.6750 67.50%
Crustacea aquatic toxicity + 0.8453 84.53%
Fish aquatic toxicity + 0.9960 99.60%

Targets

Top

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
CHEMBL240 Q12809 HERG 98.33% 89.76%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 93.80% 91.81%
CHEMBL2581 P07339 Cathepsin D 93.65% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 91.87% 89.63%
CHEMBL1968 P07099 Epoxide hydrolase 1 91.57% 98.57%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.11% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.56% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.51% 97.25%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.17% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.79% 93.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.22% 99.18%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.90% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.47% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.15% 97.09%
CHEMBL2664 P23526 Adenosylhomocysteinase 85.82% 86.67%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 85.40% 92.38%
CHEMBL5255 O00206 Toll-like receptor 4 85.09% 92.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.94% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.10% 85.94%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 83.78% 95.27%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.57% 96.00%
CHEMBL3012 Q13946 Phosphodiesterase 7A 82.46% 99.29%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.40% 90.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.61% 92.62%

Plants that contains it

Top
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.
Combretum indicum

Cross-Links

Top
PubChem 5364533
NPASS NPC287882