(7-Ethylidene-8-hydroxy-4,11-dimethyl-16-methylidene-6,15-dioxo-5,14,17-trioxatetracyclo[9.5.1.01,13.04,8]heptadec-12-en-2-yl) 2-(hydroxymethyl)prop-2-enoate
| Internal ID | c6bc9b21-9c8e-4ec9-84ba-d7495580ed40 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (7-ethylidene-8-hydroxy-4,11-dimethyl-16-methylidene-6,15-dioxo-5,14,17-trioxatetracyclo[9.5.1.01,13.04,8]heptadec-12-en-2-yl) 2-(hydroxymethyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26O9/c1-6-14-19(27)31-21(5)10-16(29-17(25)12(2)11-24)23-13(3)18(26)30-15(23)9-20(4,32-23)7-8-22(14,21)28/h6,9,16,24,28H,2-3,7-8,10-11H2,1,4-5H3 |
| InChI Key | REGGSYHINPDFTC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O9 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.15 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (7-Ethylidene-8-hydroxy-4,11-dimethyl-16-methylidene-6,15-dioxo-5,14,17-trioxatetracyclo[9.5.1.01,13.04,8]heptadec-12-en-2-yl) 2-(hydroxymethyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/bd56fd90-85a8-11ee-a6de-936cadb21564.jpg "2D Structure of (7-Ethylidene-8-hydroxy-4,11-dimethyl-16-methylidene-6,15-dioxo-5,14,17-trioxatetracyclo[9.5.1.01,13.04,8]heptadec-12-en-2-yl) 2-(hydroxymethyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | - | 0.5896 | 58.96% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7850 | 78.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8674 | 86.74% |
| OATP1B3 inhibitior | + | 0.9224 | 92.24% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6636 | 66.36% |
| BSEP inhibitior | + | 0.7702 | 77.02% |
| P-glycoprotein inhibitior | - | 0.5072 | 50.72% |
| P-glycoprotein substrate | + | 0.5357 | 53.57% |
| CYP3A4 substrate | + | 0.6849 | 68.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | + | 0.6278 | 62.78% |
| CYP2C9 inhibition | - | 0.7330 | 73.30% |
| CYP2C19 inhibition | - | 0.9156 | 91.56% |
| CYP2D6 inhibition | - | 0.9538 | 95.38% |
| CYP1A2 inhibition | - | 0.7824 | 78.24% |
| CYP2C8 inhibition | + | 0.5325 | 53.25% |
| CYP inhibitory promiscuity | - | 0.9596 | 95.96% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.4566 | 45.66% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.8687 | 86.87% |
| Skin irritation | + | 0.5815 | 58.15% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | + | 0.5730 | 57.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6329 | 63.29% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5419 | 54.19% |
| skin sensitisation | - | 0.9143 | 91.43% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6900 | 69.00% |
| Acute Oral Toxicity (c) | III | 0.5165 | 51.65% |
| Estrogen receptor binding | + | 0.6933 | 69.33% |
| Androgen receptor binding | + | 0.7007 | 70.07% |
| Thyroid receptor binding | + | 0.6130 | 61.30% |
| Glucocorticoid receptor binding | + | 0.7215 | 72.15% |
| Aromatase binding | + | 0.6706 | 67.06% |
| PPAR gamma | + | 0.6653 | 66.53% |
| Honey bee toxicity | - | 0.8553 | 85.53% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9702 | 97.02% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.47% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.78% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.00% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.61% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.24% | 97.09% |
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 | 162941149 |
| LOTUS | LTS0151251 |
| wikiData | Q105234853 |