2-Methylbutyl heptanoate
| Internal ID | 673d7928-21b2-475f-922b-2b2efbd15b9b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | 2-methylbutyl heptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H24O2/c1-4-6-7-8-9-12(13)14-10-11(3)5-2/h11H,4-10H2,1-3H3 |
| InChI Key | NEYFHTHRJVQMPA-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H24O2 |
| Molecular Weight | 200.32 g/mol |
| Exact Mass | 200.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| EINECS 259-526-6 |
| (S)-2-Methylbutyl heptanoate |
| 55195-33-0 |
| Heptanoic acid, 2-methylbutyl ester |
| 2-methylbutyl hep-tanoate |
| 2-Methylbutyl heptanoate # |
| SCHEMBL17240694 |
| DTXSID10970523 |
| NEYFHTHRJVQMPA-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.9269 | 92.69% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5769 | 57.69% |
| OATP2B1 inhibitior | - | 0.8388 | 83.88% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9211 | 92.11% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6687 | 66.87% |
| P-glycoprotein inhibitior | - | 0.9379 | 93.79% |
| P-glycoprotein substrate | - | 0.8805 | 88.05% |
| CYP3A4 substrate | - | 0.6065 | 60.65% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9452 | 94.52% |
| CYP2C9 inhibition | - | 0.9118 | 91.18% |
| CYP2C19 inhibition | - | 0.9236 | 92.36% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.5826 | 58.26% |
| CYP2C8 inhibition | - | 0.9615 | 96.15% |
| CYP inhibitory promiscuity | - | 0.8455 | 84.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6434 | 64.34% |
| Eye corrosion | + | 0.9710 | 97.10% |
| Eye irritation | + | 0.7963 | 79.63% |
| Skin irritation | - | 0.7057 | 70.57% |
| Skin corrosion | - | 0.9939 | 99.39% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6706 | 67.06% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5857 | 58.57% |
| skin sensitisation | + | 0.5819 | 58.19% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.5915 | 59.15% |
| Acute Oral Toxicity (c) | III | 0.9006 | 90.06% |
| Estrogen receptor binding | - | 0.7984 | 79.84% |
| Androgen receptor binding | - | 0.8794 | 87.94% |
| Thyroid receptor binding | - | 0.6672 | 66.72% |
| Glucocorticoid receptor binding | - | 0.8390 | 83.90% |
| Aromatase binding | - | 0.8583 | 85.83% |
| PPAR gamma | - | 0.8346 | 83.46% |
| Honey bee toxicity | - | 0.9646 | 96.46% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6204 | 62.04% |
| Fish aquatic toxicity | + | 0.9437 | 94.37% |
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 | 96.86% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.96% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.55% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.05% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.34% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.91% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.22% | 92.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.68% | 87.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.56% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.34% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.33% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.12% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.65% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.56% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.13% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.16% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.44% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.79% | 82.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.47% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.41% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.31% | 95.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.25% | 91.81% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.98% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 537697 |
| LOTUS | LTS0147754 |
| wikiData | Q82953731 |