(11-Ethylidene-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate
| Internal ID | 671e18a5-0651-46ed-becb-a63a996dd44d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (11-ethylidene-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate |
| SMILES (Canonical) | CC=C1C(=O)OC2(C13CCC(C=C4C(O3)(C(C2)OC(=O)C(=C)COC(=O)C)C(=C)C(=O)O4)(C)O)C |
| SMILES (Isomeric) | CC=C1C(=O)OC2(C13CCC(C=C4C(O3)(C(C2)OC(=O)C(=C)COC(=O)C)C(=C)C(=O)O4)(C)O)C |
| InChI | InChI=1S/C25H28O10/c1-7-16-21(29)34-23(6)11-18(32-19(27)13(2)12-31-15(4)26)25-14(3)20(28)33-17(25)10-22(5,30)8-9-24(16,23)35-25/h7,10,18,30H,2-3,8-9,11-12H2,1,4-6H3 |
| InChI Key | FMTQGRCNHLUNDD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O10 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (11-Ethylidene-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9fab2d00-8588-11ee-875e-3b679433479e.jpg "2D Structure of (11-Ethylidene-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.7145 | 71.45% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8531 | 85.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8471 | 84.71% |
| OATP1B3 inhibitior | + | 0.8905 | 89.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6636 | 66.36% |
| BSEP inhibitior | + | 0.8905 | 89.05% |
| P-glycoprotein inhibitior | + | 0.7221 | 72.21% |
| P-glycoprotein substrate | - | 0.5077 | 50.77% |
| CYP3A4 substrate | + | 0.6915 | 69.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8903 | 89.03% |
| CYP3A4 inhibition | - | 0.5988 | 59.88% |
| CYP2C9 inhibition | - | 0.7906 | 79.06% |
| CYP2C19 inhibition | - | 0.9361 | 93.61% |
| CYP2D6 inhibition | - | 0.9584 | 95.84% |
| CYP1A2 inhibition | - | 0.8537 | 85.37% |
| CYP2C8 inhibition | + | 0.6035 | 60.35% |
| CYP inhibitory promiscuity | - | 0.9601 | 96.01% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5674 | 56.74% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9011 | 90.11% |
| Skin irritation | + | 0.5952 | 59.52% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5504 | 55.04% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6851 | 68.51% |
| skin sensitisation | - | 0.8929 | 89.29% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5686 | 56.86% |
| Acute Oral Toxicity (c) | III | 0.4113 | 41.13% |
| Estrogen receptor binding | + | 0.7164 | 71.64% |
| Androgen receptor binding | + | 0.7024 | 70.24% |
| Thyroid receptor binding | + | 0.6694 | 66.94% |
| Glucocorticoid receptor binding | + | 0.7296 | 72.96% |
| Aromatase binding | + | 0.7097 | 70.97% |
| PPAR gamma | + | 0.6749 | 67.49% |
| Honey bee toxicity | - | 0.8249 | 82.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 | 98.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.30% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.63% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.49% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.59% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.63% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.19% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.84% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.53% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.55% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.13% | 99.17% |
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 | 163032428 |
| LOTUS | LTS0033201 |
| wikiData | Q104998047 |