Methyl 2-(5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl)acetate
| Internal ID | 0da9ea6a-44ef-45a3-8e84-09ab2be62f9f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl 2-(5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl)acetate |
| SMILES (Canonical) | CC1CCC2(C(CC=C(C(C(C1=O)CC(=O)OC)OC(=O)C)C)C(=C(C(=O)O2)OC)C(C)C)C |
| SMILES (Isomeric) | CC1CCC2(C(CC=C(C(C(C1=O)CC(=O)OC)OC(=O)C)C)C(=C(C(=O)O2)OC)C(C)C)C |
| InChI | InChI=1S/C26H38O8/c1-14(2)21-19-10-9-16(4)23(33-17(5)27)18(13-20(28)31-7)22(29)15(3)11-12-26(19,6)34-25(30)24(21)32-8/h9,14-15,18-19,23H,10-13H2,1-8H3 |
| InChI Key | AGENWZPQZJGIGC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O8 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Methyl 2-(5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2f61f4b0-8599-11ee-9318-59deb0c44776.jpg "2D Structure of Methyl 2-(5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl)acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | + | 0.5092 | 50.92% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7614 | 76.14% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8171 | 81.71% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9184 | 91.84% |
| P-glycoprotein inhibitior | + | 0.8134 | 81.34% |
| P-glycoprotein substrate | + | 0.5366 | 53.66% |
| CYP3A4 substrate | + | 0.6882 | 68.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9016 | 90.16% |
| CYP3A4 inhibition | - | 0.7658 | 76.58% |
| CYP2C9 inhibition | - | 0.9187 | 91.87% |
| CYP2C19 inhibition | - | 0.8129 | 81.29% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.7341 | 73.41% |
| CYP2C8 inhibition | - | 0.5794 | 57.94% |
| CYP inhibitory promiscuity | - | 0.9180 | 91.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6873 | 68.73% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8808 | 88.08% |
| Skin irritation | - | 0.6182 | 61.82% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4073 | 40.73% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5251 | 52.51% |
| skin sensitisation | - | 0.7546 | 75.46% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6503 | 65.03% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5722 | 57.22% |
| Acute Oral Toxicity (c) | III | 0.5530 | 55.30% |
| Estrogen receptor binding | + | 0.8301 | 83.01% |
| Androgen receptor binding | + | 0.5799 | 57.99% |
| Thyroid receptor binding | + | 0.6027 | 60.27% |
| Glucocorticoid receptor binding | + | 0.8608 | 86.08% |
| Aromatase binding | + | 0.6232 | 62.32% |
| PPAR gamma | + | 0.5996 | 59.96% |
| Honey bee toxicity | - | 0.7334 | 73.34% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9688 | 96.88% |
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 | 98.57% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.70% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.42% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.49% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.19% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.45% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.92% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 86.48% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.12% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.67% | 96.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.61% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.35% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.51% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.28% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.19% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.71% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.38% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.88% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.59% | 94.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.34% | 98.03% |
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 | 162815532 |
| LOTUS | LTS0094653 |
| wikiData | Q103816088 |