2-Methylbutyl valerate
| Internal ID | 9d64955a-d2a1-4eac-9651-3f0318000d9e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | 2-methylbutyl pentanoate |
| SMILES (Canonical) | CCCCC(=O)OCC(C)CC |
| SMILES (Isomeric) | CCCCC(=O)OCC(C)CC |
| InChI | InChI=1S/C10H20O2/c1-4-6-7-10(11)12-8-9(3)5-2/h9H,4-8H2,1-3H3 |
| InChI Key | FOJKZJAPKUOYKR-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H20O2 |
| Molecular Weight | 172.26 g/mol |
| Exact Mass | 172.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 2-Methylbutyl pentanoate |
| Pentanoic acid, 2-methylbutyl ester |
| 55590-83-5 |
| EINECS 259-716-9 |
| AI3-33706 |
| 2-Methylbutyl pentanoate # |
| SCHEMBL4310169 |
| DTXSID50866491 |
| FOJKZJAPKUOYKR-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.9079 | 90.79% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5708 | 57.08% |
| OATP2B1 inhibitior | - | 0.8314 | 83.14% |
| OATP1B1 inhibitior | + | 0.8906 | 89.06% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8148 | 81.48% |
| P-glycoprotein inhibitior | - | 0.9551 | 95.51% |
| P-glycoprotein substrate | - | 0.9116 | 91.16% |
| CYP3A4 substrate | - | 0.6246 | 62.46% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9502 | 95.02% |
| CYP2C9 inhibition | - | 0.8973 | 89.73% |
| CYP2C19 inhibition | - | 0.8997 | 89.97% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.5663 | 56.63% |
| CYP2C8 inhibition | - | 0.9724 | 97.24% |
| CYP inhibitory promiscuity | - | 0.8479 | 84.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6277 | 62.77% |
| Eye corrosion | + | 0.9814 | 98.14% |
| Eye irritation | + | 0.8606 | 86.06% |
| Skin irritation | - | 0.6888 | 68.88% |
| Skin corrosion | - | 0.9831 | 98.31% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7146 | 71.46% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5348 | 53.48% |
| skin sensitisation | + | 0.5649 | 56.49% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.5797 | 57.97% |
| Acute Oral Toxicity (c) | III | 0.9213 | 92.13% |
| Estrogen receptor binding | - | 0.9084 | 90.84% |
| Androgen receptor binding | - | 0.9066 | 90.66% |
| Thyroid receptor binding | - | 0.8007 | 80.07% |
| Glucocorticoid receptor binding | - | 0.9083 | 90.83% |
| Aromatase binding | - | 0.9235 | 92.35% |
| PPAR gamma | - | 0.8980 | 89.80% |
| Honey bee toxicity | - | 0.9617 | 96.17% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9334 | 93.34% |
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 | 96.28% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.77% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.73% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.76% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.29% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.87% | 98.03% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.85% | 85.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.27% | 87.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.02% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.56% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.13% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.35% | 97.21% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.01% | 82.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.99% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.98% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.81% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.50% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.42% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 521666 |
| LOTUS | LTS0220494 |
| wikiData | Q104998809 |