Methyl 9-cyclopropylnonanoate
| Internal ID | 5fbf5900-0921-4077-847e-8fc8983d621f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids |
| IUPAC Name | methyl 9-cyclopropylnonanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H24O2/c1-15-13(14)9-7-5-3-2-4-6-8-12-10-11-12/h12H,2-11H2,1H3 |
| InChI Key | BWTASFYKDVYYKM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H24O2 |
| Molecular Weight | 212.33 g/mol |
| Exact Mass | 212.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| Cyclopropanenonanoic acid methyl ester |
| 10152-60-0 |
| Cyclopropanenonanoic acid, methyl ester |
| SCHEMBL11695325 |
| BWTASFYKDVYYKM-UHFFFAOYSA-N |
| methyl 10,11-methyleneundecanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.6548 | 65.48% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5689 | 56.89% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9622 | 96.22% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5468 | 54.68% |
| P-glycoprotein inhibitior | - | 0.9604 | 96.04% |
| P-glycoprotein substrate | - | 0.8203 | 82.03% |
| CYP3A4 substrate | - | 0.5318 | 53.18% |
| CYP2C9 substrate | - | 0.6129 | 61.29% |
| CYP2D6 substrate | - | 0.8385 | 83.85% |
| CYP3A4 inhibition | - | 0.9734 | 97.34% |
| CYP2C9 inhibition | - | 0.9154 | 91.54% |
| CYP2C19 inhibition | - | 0.9261 | 92.61% |
| CYP2D6 inhibition | - | 0.9581 | 95.81% |
| CYP1A2 inhibition | - | 0.6782 | 67.82% |
| CYP2C8 inhibition | - | 0.9031 | 90.31% |
| CYP inhibitory promiscuity | - | 0.9374 | 93.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6820 | 68.20% |
| Carcinogenicity (trinary) | Non-required | 0.7128 | 71.28% |
| Eye corrosion | + | 0.9549 | 95.49% |
| Eye irritation | + | 0.9708 | 97.08% |
| Skin irritation | + | 0.6113 | 61.13% |
| Skin corrosion | - | 0.9780 | 97.80% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7236 | 72.36% |
| skin sensitisation | - | 0.5428 | 54.28% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.8841 | 88.41% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5989 | 59.89% |
| Acute Oral Toxicity (c) | III | 0.6059 | 60.59% |
| Estrogen receptor binding | - | 0.8629 | 86.29% |
| Androgen receptor binding | - | 0.9258 | 92.58% |
| Thyroid receptor binding | - | 0.6233 | 62.33% |
| Glucocorticoid receptor binding | - | 0.6320 | 63.20% |
| Aromatase binding | - | 0.7945 | 79.45% |
| PPAR gamma | - | 0.6547 | 65.47% |
| Honey bee toxicity | - | 0.9551 | 95.51% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5324 | 53.24% |
| Fish aquatic toxicity | + | 0.7493 | 74.93% |
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 | 98.33% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.96% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.66% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.74% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.16% | 95.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.40% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.30% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.73% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.59% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.19% | 91.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.15% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.82% | 95.50% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 83.49% | 85.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.34% | 94.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.49% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.26% | 97.09% |
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compound!
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