2-Methoxy-12-methyloctadec-17-en-5-ynoyl anhydride
| Internal ID | c07264e9-6da2-47e8-9c22-7d37c4d64aa0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | (2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate |
| SMILES (Canonical) | CC(CCCCCC#CCCC(C(=O)OC(=O)C(CCC#CCCCCCC(C)CCCCC=C)OC)OC)CCCCC=C |
| SMILES (Isomeric) | CC(CCCCCC#CCCC(C(=O)OC(=O)C(CCC#CCCCCCC(C)CCCCC=C)OC)OC)CCCCC=C |
| InChI | InChI=1S/C40H66O5/c1-7-9-11-23-29-35(3)31-25-19-15-13-17-21-27-33-37(43-5)39(41)45-40(42)38(44-6)34-28-22-18-14-16-20-26-32-36(4)30-24-12-10-8-2/h7-8,35-38H,1-2,9-16,19-20,23-34H2,3-6H3 |
| InChI Key | VOGBKCAANIAXCI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H66O5 |
| Molecular Weight | 626.90 g/mol |
| Exact Mass | 626.49102520 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 13.80 |
| Atomic LogP (AlogP) | 10.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 28 |
| SCHEMBL831723 |
| CHEMBL448440 |
| CHEBI:178363 |
| LMFA00000001 |
| 2-Methoxy-12-methyloctadeca-17-ene-5-ynoic anhydride |
| (2-methoxy-12-methyloctadec-17-en-5-ynoyl) 2-methoxy-12-methyloctadec-17-en-5-ynoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9411 | 94.11% |
| Caco-2 | - | 0.8038 | 80.38% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6547 | 65.47% |
| OATP2B1 inhibitior | - | 0.5697 | 56.97% |
| OATP1B1 inhibitior | + | 0.9127 | 91.27% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8946 | 89.46% |
| P-glycoprotein inhibitior | + | 0.7490 | 74.90% |
| P-glycoprotein substrate | - | 0.8016 | 80.16% |
| CYP3A4 substrate | + | 0.5753 | 57.53% |
| CYP2C9 substrate | + | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.6008 | 60.08% |
| CYP2C9 inhibition | - | 0.8501 | 85.01% |
| CYP2C19 inhibition | - | 0.7793 | 77.93% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.7547 | 75.47% |
| CYP2C8 inhibition | - | 0.7466 | 74.66% |
| CYP inhibitory promiscuity | - | 0.8951 | 89.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5923 | 59.23% |
| Carcinogenicity (trinary) | Non-required | 0.7122 | 71.22% |
| Eye corrosion | - | 0.6801 | 68.01% |
| Eye irritation | - | 0.8583 | 85.83% |
| Skin irritation | - | 0.6376 | 63.76% |
| Skin corrosion | - | 0.9839 | 98.39% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6907 | 69.07% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6900 | 69.00% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4592 | 45.92% |
| Acute Oral Toxicity (c) | III | 0.6739 | 67.39% |
| Estrogen receptor binding | + | 0.8020 | 80.20% |
| Androgen receptor binding | + | 0.6813 | 68.13% |
| Thyroid receptor binding | - | 0.5091 | 50.91% |
| Glucocorticoid receptor binding | + | 0.6446 | 64.46% |
| Aromatase binding | + | 0.6017 | 60.17% |
| PPAR gamma | + | 0.5252 | 52.52% |
| Honey bee toxicity | - | 0.7986 | 79.86% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5462 | 54.62% |
| Fish aquatic toxicity | + | 0.9800 | 98.00% |
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 | 94.71% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.60% | 99.17% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 91.96% | 92.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.85% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.17% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.69% | 94.45% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.36% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.07% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.28% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.39% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.38% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.95% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.19% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.62% | 96.00% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.98% | 95.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.71% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.95% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.94% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10930192 |
| LOTUS | LTS0046794 |
| wikiData | Q105290161 |