(9-Acetyloxy-2,6-dihydroxy-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) 2-methylbutanoate
| Internal ID | 4f37ed89-bffe-4eb0-a114-0dbb1a02b90c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (9-acetyloxy-2,6-dihydroxy-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2C(C(C3(C(O3)C(CC(C1OC(=O)C)C)O)C)O)OC(=O)C2=C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2C(C(C3(C(O3)C(CC(C1OC(=O)C)C)O)C)O)OC(=O)C2=C |
| InChI | InChI=1S/C22H32O9/c1-7-9(2)20(26)29-16-14-11(4)21(27)30-17(14)18(25)22(6)19(31-22)13(24)8-10(3)15(16)28-12(5)23/h9-10,13-19,24-25H,4,7-8H2,1-3,5-6H3 |
| InChI Key | JBZUUXNUAXEKGK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O9 |
| Molecular Weight | 440.50 g/mol |
| Exact Mass | 440.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 80453-72-1 |
| VICOA INDICA, VI P00 |
| DTXSID80330998 |
| NSC-346185 |
| 5-(Acetyloxy)-2,10-dihydroxy-4,10a-dimethyl-7-methylidene-8-oxododecahydrooxireno[8,9]cyclodeca[1,2-b]furan-6-yl 2-methylbutanoate |
![2D Structure of (9-Acetyloxy-2,6-dihydroxy-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ec0041e0-81fe-11ee-9b45-17bb68a81d9f.jpg "2D Structure of (9-Acetyloxy-2,6-dihydroxy-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) 2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9746 | 97.46% |
| Caco-2 | - | 0.7011 | 70.11% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4864 | 48.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8415 | 84.15% |
| OATP1B3 inhibitior | + | 0.9026 | 90.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6780 | 67.80% |
| P-glycoprotein inhibitior | - | 0.5059 | 50.59% |
| P-glycoprotein substrate | + | 0.5063 | 50.63% |
| CYP3A4 substrate | + | 0.6653 | 66.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | + | 0.5794 | 57.94% |
| CYP2C9 inhibition | - | 0.8148 | 81.48% |
| CYP2C19 inhibition | - | 0.8109 | 81.09% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.8123 | 81.23% |
| CYP2C8 inhibition | - | 0.7323 | 73.23% |
| CYP inhibitory promiscuity | - | 0.8849 | 88.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4048 | 40.48% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.9064 | 90.64% |
| Skin irritation | - | 0.5989 | 59.89% |
| Skin corrosion | - | 0.8993 | 89.93% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6961 | 69.61% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.7305 | 73.05% |
| skin sensitisation | - | 0.6687 | 66.87% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5060 | 50.60% |
| Estrogen receptor binding | + | 0.8166 | 81.66% |
| Androgen receptor binding | + | 0.6226 | 62.26% |
| Thyroid receptor binding | + | 0.5364 | 53.64% |
| Glucocorticoid receptor binding | + | 0.5902 | 59.02% |
| Aromatase binding | + | 0.6194 | 61.94% |
| PPAR gamma | + | 0.6172 | 61.72% |
| Honey bee toxicity | - | 0.6369 | 63.69% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9302 | 93.02% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.00% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.98% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.55% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.54% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.00% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.04% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.80% | 98.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.67% | 83.82% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.43% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.88% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.60% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.58% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.07% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.87% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.69% | 93.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.33% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.10% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.33% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.19% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.77% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.61% | 97.14% |
| PubChem | 434232 |
| LOTUS | LTS0259547 |
| wikiData | Q82095765 |