(8-Acetyloxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylprop-2-enoate
| Internal ID | 50aa3496-173b-471d-86b7-a20ca826106d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (8-acetyloxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylprop-2-enoate |
| SMILES (Canonical) | CC1=CC2C(C(CC3C(O3)CC1OC(=O)C)OC(=O)C(=C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CC1=CC2C(C(CC3C(O3)CC1OC(=O)C)OC(=O)C(=C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C20H24O7/c1-9(2)19(22)26-17-8-15-14(25-15)7-13(24-12(5)21)10(3)6-16-18(17)11(4)20(23)27-16/h6,13-18H,1,4,7-8H2,2-3,5H3 |
| InChI Key | XRKMMPREXILBRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O7 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 91.40 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (8-Acetyloxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/63377860-867b-11ee-8673-3314906efed5.jpg "2D Structure of (8-Acetyloxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.5244 | 52.44% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6247 | 62.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8968 | 89.68% |
| OATP1B3 inhibitior | + | 0.8907 | 89.07% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6963 | 69.63% |
| P-glycoprotein inhibitior | - | 0.4453 | 44.53% |
| P-glycoprotein substrate | - | 0.6947 | 69.47% |
| CYP3A4 substrate | + | 0.6368 | 63.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.5414 | 54.14% |
| CYP2C9 inhibition | - | 0.8379 | 83.79% |
| CYP2C19 inhibition | - | 0.7527 | 75.27% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.5572 | 55.72% |
| CYP2C8 inhibition | - | 0.7010 | 70.10% |
| CYP inhibitory promiscuity | - | 0.8758 | 87.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9125 | 91.25% |
| Carcinogenicity (trinary) | Non-required | 0.6123 | 61.23% |
| Eye corrosion | - | 0.9500 | 95.00% |
| Eye irritation | - | 0.7901 | 79.01% |
| Skin irritation | - | 0.6455 | 64.55% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6912 | 69.12% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.7178 | 71.78% |
| skin sensitisation | - | 0.6799 | 67.99% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7342 | 73.42% |
| Acute Oral Toxicity (c) | III | 0.4351 | 43.51% |
| Estrogen receptor binding | + | 0.8336 | 83.36% |
| Androgen receptor binding | - | 0.5706 | 57.06% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8270 | 82.70% |
| Aromatase binding | - | 0.5839 | 58.39% |
| PPAR gamma | + | 0.6754 | 67.54% |
| Honey bee toxicity | - | 0.7256 | 72.56% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.77% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.96% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.49% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.07% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.76% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.43% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.15% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.18% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.57% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.26% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.95% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.28% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162878996 |
| LOTUS | LTS0081166 |
| wikiData | Q105340541 |