dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate
| Internal ID | 9002dc84-a790-47fa-8516-7b3f7f7bee07 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate |
| SMILES (Canonical) | CCCCCCC=CC(=C(C)C(=O)OC)C(=O)OC |
| SMILES (Isomeric) | CCCCCC/C=C/C(=C(\C)/C(=O)OC)/C(=O)OC |
| InChI | InChI=1S/C15H24O4/c1-5-6-7-8-9-10-11-13(15(17)19-4)12(2)14(16)18-3/h10-11H,5-9H2,1-4H3/b11-10+,13-12- |
| InChI Key | QCRRJUQBFFRPNW-MRBUWEIXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate](https://plantaedb.com/storage/docs/compounds/2023/11/dimethyl-z-2-methyl-3-e-oct-1-enylbut-2-enedioate.jpg "2D Structure of dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.8266 | 82.66% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6625 | 66.25% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8615 | 86.15% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6639 | 66.39% |
| P-glycoprotein inhibitior | - | 0.7847 | 78.47% |
| P-glycoprotein substrate | - | 0.8291 | 82.91% |
| CYP3A4 substrate | - | 0.5195 | 51.95% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | - | 0.9306 | 93.06% |
| CYP2C9 inhibition | - | 0.8503 | 85.03% |
| CYP2C19 inhibition | - | 0.8346 | 83.46% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.8082 | 80.82% |
| CYP2C8 inhibition | - | 0.7869 | 78.69% |
| CYP inhibitory promiscuity | - | 0.7726 | 77.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6023 | 60.23% |
| Carcinogenicity (trinary) | Non-required | 0.7052 | 70.52% |
| Eye corrosion | - | 0.7741 | 77.41% |
| Eye irritation | + | 0.5569 | 55.69% |
| Skin irritation | - | 0.6078 | 60.78% |
| Skin corrosion | - | 0.9892 | 98.92% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7322 | 73.22% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5039 | 50.39% |
| skin sensitisation | - | 0.7818 | 78.18% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.9701 | 97.01% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7343 | 73.43% |
| Acute Oral Toxicity (c) | III | 0.5196 | 51.96% |
| Estrogen receptor binding | - | 0.6987 | 69.87% |
| Androgen receptor binding | - | 0.7061 | 70.61% |
| Thyroid receptor binding | - | 0.6034 | 60.34% |
| Glucocorticoid receptor binding | + | 0.5944 | 59.44% |
| Aromatase binding | - | 0.6238 | 62.38% |
| PPAR gamma | - | 0.6335 | 63.35% |
| Honey bee toxicity | - | 0.9516 | 95.16% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.8675 | 86.75% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.84% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.76% | 96.95% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 89.59% | 95.93% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.26% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.06% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.51% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.49% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.48% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.16% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.11% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.55% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.21% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.82% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.52% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.80% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.19% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.78% | 89.63% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.02% | 91.81% |
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.
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| There are no matching plants. |
| PubChem | 122178994 |
| LOTUS | LTS0013681 |
| wikiData | Q105218496 |