[(3R,3aR,4S,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 8acbc3db-0c19-47ce-b956-a16f0e0b611f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(3R,3aR,4S,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,12,14,16-18H,8H2,1-5H3/b9-6-/t12-,14+,16-,17-,18+/m1/s1 |
| InChI Key | KRHKMQZMQZFVBI-ZCGJXKNNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3R,3aR,4S,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/8f18a9a0-853e-11ee-8bfa-0b8249f88928.jpg "2D Structure of [(3R,3aR,4S,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.8380 | 83.80% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5430 | 54.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9076 | 90.76% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4504 | 45.04% |
| P-glycoprotein inhibitior | - | 0.4648 | 46.48% |
| P-glycoprotein substrate | - | 0.6726 | 67.26% |
| CYP3A4 substrate | + | 0.5897 | 58.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9057 | 90.57% |
| CYP3A4 inhibition | - | 0.7916 | 79.16% |
| CYP2C9 inhibition | - | 0.8490 | 84.90% |
| CYP2C19 inhibition | - | 0.8358 | 83.58% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.5365 | 53.65% |
| CYP2C8 inhibition | - | 0.8018 | 80.18% |
| CYP inhibitory promiscuity | - | 0.7969 | 79.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.4397 | 43.97% |
| Eye corrosion | - | 0.9282 | 92.82% |
| Eye irritation | - | 0.8182 | 81.82% |
| Skin irritation | - | 0.6633 | 66.33% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | + | 0.5118 | 51.18% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8262 | 82.62% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.7515 | 75.15% |
| skin sensitisation | - | 0.7025 | 70.25% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7206 | 72.06% |
| Acute Oral Toxicity (c) | III | 0.4159 | 41.59% |
| Estrogen receptor binding | + | 0.6762 | 67.62% |
| Androgen receptor binding | + | 0.6395 | 63.95% |
| Thyroid receptor binding | - | 0.5256 | 52.56% |
| Glucocorticoid receptor binding | - | 0.5949 | 59.49% |
| Aromatase binding | - | 0.6795 | 67.95% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.6986 | 69.86% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9492 | 94.92% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.97% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.28% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.42% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.35% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.78% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.54% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.25% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.04% | 93.65% |
| PubChem | 11872340 |
| LOTUS | LTS0022599 |
| wikiData | Q105145012 |