[(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-4-(3-methylbutanoyloxy)-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate
| Internal ID | c20f1da5-dcc9-4da2-ba0c-cc747c5d05f9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-4-(3-methylbutanoyloxy)-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O7/c1-8-13(4)23(28)32-25(7)21-17(30-18(27)9-12(2)3)11-15(6)19-16(26)10-14(5)20(19)22(21)31-24(25)29/h8,10,12,17,20-22H,9,11H2,1-7H3/b13-8-/t17-,20+,21+,22-,25-/m0/s1 |
| InChI Key | MXOILUJUCPTKGJ-NXVPVDKWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-4-(3-methylbutanoyloxy)-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2232b190-8436-11ee-94b6-fb560341c759.jpg "2D Structure of [(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-4-(3-methylbutanoyloxy)-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.5215 | 52.15% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6608 | 66.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8407 | 84.07% |
| OATP1B3 inhibitior | + | 0.8002 | 80.02% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8821 | 88.21% |
| P-glycoprotein inhibitior | + | 0.8476 | 84.76% |
| P-glycoprotein substrate | + | 0.5741 | 57.41% |
| CYP3A4 substrate | + | 0.6695 | 66.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9027 | 90.27% |
| CYP3A4 inhibition | - | 0.7158 | 71.58% |
| CYP2C9 inhibition | - | 0.7287 | 72.87% |
| CYP2C19 inhibition | - | 0.7087 | 70.87% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.7057 | 70.57% |
| CYP2C8 inhibition | - | 0.5998 | 59.98% |
| CYP inhibitory promiscuity | - | 0.7840 | 78.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8643 | 86.43% |
| Carcinogenicity (trinary) | Non-required | 0.4755 | 47.55% |
| Eye corrosion | - | 0.9675 | 96.75% |
| Eye irritation | - | 0.8773 | 87.73% |
| Skin irritation | - | 0.6682 | 66.82% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4156 | 41.56% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6711 | 67.11% |
| skin sensitisation | - | 0.6163 | 61.63% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7839 | 78.39% |
| Acute Oral Toxicity (c) | III | 0.4973 | 49.73% |
| Estrogen receptor binding | + | 0.7419 | 74.19% |
| Androgen receptor binding | + | 0.6482 | 64.82% |
| Thyroid receptor binding | + | 0.5538 | 55.38% |
| Glucocorticoid receptor binding | + | 0.7718 | 77.18% |
| Aromatase binding | - | 0.5208 | 52.08% |
| PPAR gamma | + | 0.7121 | 71.21% |
| Honey bee toxicity | - | 0.7094 | 70.94% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9734 | 97.34% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.51% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.48% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.78% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.32% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.93% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.86% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.85% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.76% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.62% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.19% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.05% | 95.71% |
| PubChem | 102165828 |
| LOTUS | LTS0271180 |
| wikiData | Q105174414 |