Methyl 8-(2-octylcyclopropyl)octanoate
| Internal ID | d34ee153-bb18-430a-8e29-1caed8b1cf26 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl 8-(2-octylcyclopropyl)octanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H38O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3 |
| InChI Key | WKDUVICSOMXTKJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H38O2 |
| Molecular Weight | 310.50 g/mol |
| Exact Mass | 310.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 6.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| Cyclopropaneoctanoic acid, 2-octyl-, methyl ester |
| 10152-62-2 |
| Methyl dihydrosterculate |
| Methyl cis-9,10-methyleneoctadecanoate |
| 3971-54-8 |
| Compound NP-021799 |
| SCHEMBL2505317 |
| DTXSID20337562 |
| WKDUVICSOMXTKJ-UHFFFAOYSA-N |
| methyl 9,10-methylene-octadecanoate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.7193 | 71.93% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5193 | 51.93% |
| OATP2B1 inhibitior | - | 0.8494 | 84.94% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5975 | 59.75% |
| P-glycoprotein inhibitior | - | 0.7887 | 78.87% |
| P-glycoprotein substrate | - | 0.6145 | 61.45% |
| CYP3A4 substrate | - | 0.5302 | 53.02% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9446 | 94.46% |
| CYP2C9 inhibition | - | 0.8946 | 89.46% |
| CYP2C19 inhibition | - | 0.8975 | 89.75% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | - | 0.6222 | 62.22% |
| CYP2C8 inhibition | - | 0.8648 | 86.48% |
| CYP inhibitory promiscuity | - | 0.8846 | 88.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6790 | 67.90% |
| Eye corrosion | + | 0.7457 | 74.57% |
| Eye irritation | + | 0.9218 | 92.18% |
| Skin irritation | - | 0.5731 | 57.31% |
| Skin corrosion | - | 0.9852 | 98.52% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5842 | 58.42% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | + | 0.6455 | 64.55% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8380 | 83.80% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4892 | 48.92% |
| Estrogen receptor binding | - | 0.7868 | 78.68% |
| Androgen receptor binding | - | 0.6689 | 66.89% |
| Thyroid receptor binding | - | 0.6993 | 69.93% |
| Glucocorticoid receptor binding | - | 0.7690 | 76.90% |
| Aromatase binding | - | 0.8317 | 83.17% |
| PPAR gamma | - | 0.6299 | 62.99% |
| Honey bee toxicity | - | 0.9688 | 96.88% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8393 | 83.93% |
| Fish aquatic toxicity | + | 0.9627 | 96.27% |
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 | 97.96% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.08% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.77% | 97.79% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.07% | 89.63% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.33% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.71% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.36% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.67% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.84% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.93% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 88.19% | 89.76% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.39% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.36% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.29% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.68% | 92.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.63% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.27% | 91.19% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 85.69% | 85.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.68% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.60% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.33% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.56% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.15% | 95.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.04% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.41% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.17% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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