[(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-(2-methylpropanoyloxy)-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 7e5e7c96-baeb-410f-ae0b-722f9cdd3016 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-(2-methylpropanoyloxy)-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O7/c1-8-12(4)22(27)29-16-10-14(6)17-15(25)9-13(5)18(17)20-19(16)24(7,23(28)30-20)31-21(26)11(2)3/h8-9,11,16,18-20H,10H2,1-7H3/b12-8-/t16-,18+,19+,20-,24-/m0/s1 |
| InChI Key | QHRMVRUXGPKQNT-QTMAYYPCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H30O7 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-(2-methylpropanoyloxy)-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/451fe860-8720-11ee-b3c3-e3d087ff5eba.jpg "2D Structure of [(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-(2-methylpropanoyloxy)-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.5950 | 59.50% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6262 | 62.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.8853 | 88.53% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7823 | 78.23% |
| P-glycoprotein inhibitior | + | 0.7554 | 75.54% |
| P-glycoprotein substrate | - | 0.5681 | 56.81% |
| CYP3A4 substrate | + | 0.6531 | 65.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9027 | 90.27% |
| CYP3A4 inhibition | - | 0.6877 | 68.77% |
| CYP2C9 inhibition | - | 0.7997 | 79.97% |
| CYP2C19 inhibition | - | 0.7918 | 79.18% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.6703 | 67.03% |
| CYP2C8 inhibition | - | 0.6588 | 65.88% |
| CYP inhibitory promiscuity | - | 0.8199 | 81.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.4071 | 40.71% |
| Eye corrosion | - | 0.9619 | 96.19% |
| Eye irritation | - | 0.8693 | 86.93% |
| Skin irritation | - | 0.6853 | 68.53% |
| Skin corrosion | - | 0.9133 | 91.33% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7587 | 75.87% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6857 | 68.57% |
| skin sensitisation | - | 0.6071 | 60.71% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7368 | 73.68% |
| Acute Oral Toxicity (c) | III | 0.4823 | 48.23% |
| Estrogen receptor binding | + | 0.7821 | 78.21% |
| Androgen receptor binding | + | 0.6573 | 65.73% |
| Thyroid receptor binding | + | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | + | 0.7421 | 74.21% |
| Aromatase binding | - | 0.5284 | 52.84% |
| PPAR gamma | + | 0.7234 | 72.34% |
| Honey bee toxicity | - | 0.6271 | 62.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9508 | 95.08% |
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 | 98.25% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.67% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.26% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.50% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.91% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.64% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.62% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.01% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.75% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.38% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.30% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.09% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.08% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.04% | 89.63% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.60% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.19% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.04% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.12% | 93.00% |
| PubChem | 102165832 |
| LOTUS | LTS0023807 |
| wikiData | Q105221122 |