(9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate
| Internal ID | 1a575afc-f766-48dd-bf89-35f5d23b163c |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate |
| SMILES (Canonical) | CC1C2C(CC(=C3C(=O)C=C(C3(C2OC1=O)O)C)C)OC(=O)C(C)C |
| SMILES (Isomeric) | CC1C2C(CC(=C3C(=O)C=C(C3(C2OC1=O)O)C)C)OC(=O)C(C)C |
| InChI | InChI=1S/C19H24O6/c1-8(2)17(21)24-13-6-9(3)15-12(20)7-10(4)19(15,23)16-14(13)11(5)18(22)25-16/h7-8,11,13-14,16,23H,6H2,1-5H3 |
| InChI Key | ZTWGPLAYNYLUSL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9f6fde70-7ef7-11ee-ab48-79923e22f3d2.jpg "2D Structure of (9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9709 | 97.09% |
| Caco-2 | + | 0.6999 | 69.99% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6672 | 66.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9046 | 90.46% |
| OATP1B3 inhibitior | + | 0.8838 | 88.38% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7209 | 72.09% |
| P-glycoprotein inhibitior | - | 0.5308 | 53.08% |
| P-glycoprotein substrate | - | 0.6299 | 62.99% |
| CYP3A4 substrate | + | 0.6163 | 61.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9119 | 91.19% |
| CYP3A4 inhibition | - | 0.7129 | 71.29% |
| CYP2C9 inhibition | - | 0.7369 | 73.69% |
| CYP2C19 inhibition | - | 0.7821 | 78.21% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.6138 | 61.38% |
| CYP2C8 inhibition | - | 0.8785 | 87.85% |
| CYP inhibitory promiscuity | - | 0.8573 | 85.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Danger | 0.3861 | 38.61% |
| Eye corrosion | - | 0.9734 | 97.34% |
| Eye irritation | - | 0.8276 | 82.76% |
| Skin irritation | - | 0.6269 | 62.69% |
| Skin corrosion | - | 0.9063 | 90.63% |
| Ames mutagenesis | - | 0.5619 | 56.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4330 | 43.30% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6870 | 68.70% |
| skin sensitisation | - | 0.6941 | 69.41% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5856 | 58.56% |
| Acute Oral Toxicity (c) | III | 0.3864 | 38.64% |
| Estrogen receptor binding | + | 0.7439 | 74.39% |
| Androgen receptor binding | + | 0.5559 | 55.59% |
| Thyroid receptor binding | - | 0.5449 | 54.49% |
| Glucocorticoid receptor binding | + | 0.6389 | 63.89% |
| Aromatase binding | - | 0.6599 | 65.99% |
| PPAR gamma | + | 0.5855 | 58.55% |
| Honey bee toxicity | - | 0.7857 | 78.57% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9345 | 93.45% |
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 | 95.76% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.36% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.56% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.20% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.55% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.76% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.73% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.11% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.33% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.00% | 96.47% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.96% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.85% | 93.04% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.38% | 90.08% |
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 | 163016049 |
| LOTUS | LTS0225705 |
| wikiData | Q105383294 |