(9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 3-methylbutanoate
| Internal ID | e90c76e2-88c2-49c2-9a02-a32c42ce5df6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | (9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O6/c1-9(2)6-15(22)25-14-7-10(3)17-13(21)8-11(4)20(17,24)18-16(14)12(5)19(23)26-18/h8-9,12,14,16,18,24H,6-7H2,1-5H3 |
| InChI Key | KXARZMGWVGLTJB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 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) 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c5605730-8702-11ee-9565-bf353c76bd78.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) 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9697 | 96.97% |
| Caco-2 | + | 0.6267 | 62.67% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6908 | 69.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8694 | 86.94% |
| OATP1B3 inhibitior | - | 0.2132 | 21.32% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4881 | 48.81% |
| P-glycoprotein inhibitior | - | 0.5079 | 50.79% |
| P-glycoprotein substrate | + | 0.5259 | 52.59% |
| CYP3A4 substrate | + | 0.6274 | 62.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9119 | 91.19% |
| CYP3A4 inhibition | - | 0.6674 | 66.74% |
| CYP2C9 inhibition | - | 0.6603 | 66.03% |
| CYP2C19 inhibition | - | 0.7014 | 70.14% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.6264 | 62.64% |
| CYP2C8 inhibition | - | 0.8789 | 87.89% |
| CYP inhibitory promiscuity | - | 0.8309 | 83.09% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.4498 | 44.98% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | - | 0.9149 | 91.49% |
| Skin irritation | - | 0.6075 | 60.75% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.5419 | 54.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5721 | 57.21% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6876 | 68.76% |
| skin sensitisation | - | 0.7043 | 70.43% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6197 | 61.97% |
| Acute Oral Toxicity (c) | III | 0.3740 | 37.40% |
| Estrogen receptor binding | + | 0.5802 | 58.02% |
| Androgen receptor binding | + | 0.5876 | 58.76% |
| Thyroid receptor binding | - | 0.4899 | 48.99% |
| Glucocorticoid receptor binding | + | 0.6229 | 62.29% |
| Aromatase binding | - | 0.5996 | 59.96% |
| PPAR gamma | + | 0.5570 | 55.70% |
| Honey bee toxicity | - | 0.8365 | 83.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.9642 | 96.42% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.26% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.44% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.25% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.21% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.47% | 94.80% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.42% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.28% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.41% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.70% | 90.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.61% | 97.21% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.91% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.00% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14021359 |
| LOTUS | LTS0218490 |
| wikiData | Q105147253 |