(2,10-Diacetyloxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) 2-methylbutanoate
| Internal ID | edbdf13d-e983-44e7-9bd6-64960c11c61f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (2,10-diacetyloxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C2C(C(C3(C(O3)C(=O)CC1=C)C)OC(=O)C)OC(=O)C2=C)OC(=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C(C2C(C(C3(C(O3)C(=O)CC1=C)C)OC(=O)C)OC(=O)C2=C)OC(=O)C |
| InChI | InChI=1S/C24H30O10/c1-8-10(2)22(28)32-17-11(3)9-15(27)20-24(7,34-20)21(31-14(6)26)19-16(12(4)23(29)33-19)18(17)30-13(5)25/h10,16-21H,3-4,8-9H2,1-2,5-7H3 |
| InChI Key | STDFCDRZTXFZFY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O10 |
| Molecular Weight | 478.50 g/mol |
| Exact Mass | 478.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2,10-Diacetyloxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0758fb80-809c-11ee-ad5f-cddafff9348b.jpg "2D Structure of (2,10-Diacetyloxy-3-methyl-8,12-dimethylidene-6,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl) 2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | - | 0.7025 | 70.25% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5133 | 51.33% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8256 | 82.56% |
| OATP1B3 inhibitior | + | 0.8980 | 89.80% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6233 | 62.33% |
| P-glycoprotein inhibitior | + | 0.8029 | 80.29% |
| P-glycoprotein substrate | - | 0.6194 | 61.94% |
| CYP3A4 substrate | + | 0.6256 | 62.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | + | 0.5708 | 57.08% |
| CYP2C9 inhibition | - | 0.8177 | 81.77% |
| CYP2C19 inhibition | - | 0.7377 | 73.77% |
| CYP2D6 inhibition | - | 0.9419 | 94.19% |
| CYP1A2 inhibition | - | 0.6921 | 69.21% |
| CYP2C8 inhibition | - | 0.5785 | 57.85% |
| CYP inhibitory promiscuity | - | 0.7356 | 73.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.4408 | 44.08% |
| Eye corrosion | - | 0.9677 | 96.77% |
| Eye irritation | - | 0.8152 | 81.52% |
| Skin irritation | - | 0.6506 | 65.06% |
| Skin corrosion | - | 0.9049 | 90.49% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5764 | 57.64% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.5634 | 56.34% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5420 | 54.20% |
| Estrogen receptor binding | + | 0.8157 | 81.57% |
| Androgen receptor binding | + | 0.6729 | 67.29% |
| Thyroid receptor binding | + | 0.6318 | 63.18% |
| Glucocorticoid receptor binding | + | 0.7850 | 78.50% |
| Aromatase binding | + | 0.6558 | 65.58% |
| PPAR gamma | + | 0.7088 | 70.88% |
| Honey bee toxicity | - | 0.6479 | 64.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 0.9647 | 96.47% |
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 | 98.10% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.87% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.43% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.81% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.13% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.08% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.60% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.92% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.49% | 96.61% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 82.54% | 92.26% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.28% | 98.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.14% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.11% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.94% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.33% | 92.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.20% | 82.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.08% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.07% | 93.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.02% | 95.71% |
| PubChem | 162983888 |
| LOTUS | LTS0036653 |
| wikiData | Q105260173 |