1,5,8-trimethyl-4,6,8a,9-tetrahydro-3aH-azuleno[6,5-b]furan-2-one
| Internal ID | 625cdcb5-344a-453c-b37e-0393a5e2e615 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 1,5,8-trimethyl-4,6,8a,9-tetrahydro-3aH-azuleno[6,5-b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h4,12,14H,5-7H2,1-3H3 |
| InChI Key | KQBRXXMGSZOJLH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O2 |
| Molecular Weight | 230.30 g/mol |
| Exact Mass | 230.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,5,8-trimethyl-4,6,8a,9-tetrahydro-3aH-azuleno[6,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/158-trimethyl-468a9-tetrahydro-3ah-azuleno65-bfuran-2-one.jpg "2D Structure of 1,5,8-trimethyl-4,6,8a,9-tetrahydro-3aH-azuleno[6,5-b]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9118 | 91.18% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4077 | 40.77% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9404 | 94.04% |
| OATP1B3 inhibitior | + | 0.9608 | 96.08% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7382 | 73.82% |
| P-glycoprotein inhibitior | - | 0.9220 | 92.20% |
| P-glycoprotein substrate | - | 0.8915 | 89.15% |
| CYP3A4 substrate | - | 0.5060 | 50.60% |
| CYP2C9 substrate | - | 0.8201 | 82.01% |
| CYP2D6 substrate | - | 0.8778 | 87.78% |
| CYP3A4 inhibition | - | 0.8327 | 83.27% |
| CYP2C9 inhibition | - | 0.9236 | 92.36% |
| CYP2C19 inhibition | - | 0.7420 | 74.20% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | + | 0.5469 | 54.69% |
| CYP2C8 inhibition | - | 0.9363 | 93.63% |
| CYP inhibitory promiscuity | - | 0.8729 | 87.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9217 | 92.17% |
| Carcinogenicity (trinary) | Non-required | 0.5264 | 52.64% |
| Eye corrosion | - | 0.9360 | 93.60% |
| Eye irritation | - | 0.6468 | 64.68% |
| Skin irritation | + | 0.4914 | 49.14% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4480 | 44.80% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.8276 | 82.76% |
| Acute Oral Toxicity (c) | III | 0.5818 | 58.18% |
| Estrogen receptor binding | - | 0.8081 | 80.81% |
| Androgen receptor binding | - | 0.5884 | 58.84% |
| Thyroid receptor binding | - | 0.7150 | 71.50% |
| Glucocorticoid receptor binding | + | 0.5956 | 59.56% |
| Aromatase binding | - | 0.8497 | 84.97% |
| PPAR gamma | - | 0.5981 | 59.81% |
| Honey bee toxicity | - | 0.8242 | 82.42% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.84% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.77% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.30% | 86.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.40% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.09% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.48% | 91.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.37% | 93.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.37% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.22% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78174275 |
| LOTUS | LTS0103001 |
| wikiData | Q105144464 |