Methyl 2-methoxy-2-(5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl)-5-(2-oxopropylidene)furan-3-carboxylate
| Internal ID | 8ad04d83-aa15-4b14-b79d-bdd2acacf00a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 2-methoxy-2-(5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl)-5-(2-oxopropylidene)furan-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O8/c1-14(2)18(9-8-17(10-15(3)24)21(26)28-5)13-23(30-7)20(22(27)29-6)12-19(31-23)11-16(4)25/h8,11-12,18H,1,9-10,13H2,2-7H3 |
| InChI Key | DLDHIXFQQWPAHV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O8 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9633 | 96.33% |
| Caco-2 | - | 0.6117 | 61.17% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6343 | 63.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8538 | 85.38% |
| OATP1B3 inhibitior | + | 0.9014 | 90.14% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9425 | 94.25% |
| P-glycoprotein inhibitior | + | 0.8353 | 83.53% |
| P-glycoprotein substrate | - | 0.6383 | 63.83% |
| CYP3A4 substrate | + | 0.6175 | 61.75% |
| CYP2C9 substrate | - | 0.7923 | 79.23% |
| CYP2D6 substrate | - | 0.9021 | 90.21% |
| CYP3A4 inhibition | - | 0.6545 | 65.45% |
| CYP2C9 inhibition | - | 0.8723 | 87.23% |
| CYP2C19 inhibition | - | 0.7582 | 75.82% |
| CYP2D6 inhibition | - | 0.9584 | 95.84% |
| CYP1A2 inhibition | - | 0.7143 | 71.43% |
| CYP2C8 inhibition | + | 0.5190 | 51.90% |
| CYP inhibitory promiscuity | - | 0.8249 | 82.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.6059 | 60.59% |
| Eye corrosion | - | 0.9418 | 94.18% |
| Eye irritation | - | 0.8586 | 85.86% |
| Skin irritation | - | 0.6404 | 64.04% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4537 | 45.37% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5336 | 53.36% |
| skin sensitisation | - | 0.7164 | 71.64% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5914 | 59.14% |
| Acute Oral Toxicity (c) | III | 0.4580 | 45.80% |
| Estrogen receptor binding | + | 0.7348 | 73.48% |
| Androgen receptor binding | + | 0.5315 | 53.15% |
| Thyroid receptor binding | + | 0.6030 | 60.30% |
| Glucocorticoid receptor binding | + | 0.8246 | 82.46% |
| Aromatase binding | + | 0.6732 | 67.32% |
| PPAR gamma | + | 0.6158 | 61.58% |
| Honey bee toxicity | - | 0.6807 | 68.07% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.82% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.63% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.32% | 94.45% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.70% | 80.96% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.40% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.63% | 96.90% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.31% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.91% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73880853 |
| LOTUS | LTS0165464 |
| wikiData | Q104984191 |