Methylmontiporate A
| Internal ID | 34cad0a8-0e41-4d19-8ae9-a799f5f2386a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters |
| IUPAC Name | methyl 2-dodeca-2,4-diynoxyacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15(16)17-2/h3-8,13-14H2,1-2H3 |
| InChI Key | BAQMZDYVSZLNCU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| CHEMBL465630 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | + | 0.6873 | 68.73% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6320 | 63.20% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9044 | 90.44% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7500 | 75.00% |
| P-glycoprotein inhibitior | - | 0.8805 | 88.05% |
| P-glycoprotein substrate | - | 0.7424 | 74.24% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.9285 | 92.85% |
| CYP2C9 inhibition | - | 0.9218 | 92.18% |
| CYP2C19 inhibition | - | 0.9074 | 90.74% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | - | 0.7708 | 77.08% |
| CYP2C8 inhibition | - | 0.7051 | 70.51% |
| CYP inhibitory promiscuity | - | 0.9197 | 91.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6723 | 67.23% |
| Carcinogenicity (trinary) | Non-required | 0.6559 | 65.59% |
| Eye corrosion | + | 0.8074 | 80.74% |
| Eye irritation | + | 0.8015 | 80.15% |
| Skin irritation | - | 0.8716 | 87.16% |
| Skin corrosion | - | 0.9769 | 97.69% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5850 | 58.50% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5693 | 56.93% |
| skin sensitisation | - | 0.7599 | 75.99% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.8379 | 83.79% |
| Acute Oral Toxicity (c) | III | 0.6644 | 66.44% |
| Estrogen receptor binding | - | 0.7348 | 73.48% |
| Androgen receptor binding | - | 0.7023 | 70.23% |
| Thyroid receptor binding | + | 0.5820 | 58.20% |
| Glucocorticoid receptor binding | - | 0.7833 | 78.33% |
| Aromatase binding | - | 0.6697 | 66.97% |
| PPAR gamma | - | 0.6218 | 62.18% |
| Honey bee toxicity | - | 0.9416 | 94.16% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.8581 | 85.81% |
| Fish aquatic toxicity | + | 0.8696 | 86.96% |
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 | 96.71% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.87% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.99% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.32% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.95% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.40% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.28% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.11% | 94.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.21% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.25% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.27% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.60% | 91.81% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 81.25% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.83% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.41% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11064840 |
| LOTUS | LTS0250114 |
| wikiData | Q104922358 |