(5R)-1,5,8-trimethyl-4,5-dihydroazuleno[6,5-b]furan
| Internal ID | 1e865ef3-6814-48a1-b14b-4709c94dca4b |
| Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
| IUPAC Name | (5R)-1,5,8-trimethyl-4,5-dihydroazuleno[6,5-b]furan |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O/c1-9-4-5-12-10(2)6-15-14(7-13(9)12)11(3)8-16-15/h4-5,7-8,10H,6H2,1-3H3/t10-/m1/s1 |
| InChI Key | JTVSQQZICGWLDC-SNVBAGLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O |
| Molecular Weight | 212.29 g/mol |
| Exact Mass | 212.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (5R)-1,5,8-trimethyl-4,5-dihydroazuleno[6,5-b]furan](https://plantaedb.com/storage/docs/compounds/2023/11/5r-158-trimethyl-45-dihydroazuleno65-bfuran.jpg "2D Structure of (5R)-1,5,8-trimethyl-4,5-dihydroazuleno[6,5-b]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.8579 | 85.79% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.3893 | 38.93% |
| OATP2B1 inhibitior | - | 0.8636 | 86.36% |
| OATP1B1 inhibitior | + | 0.9194 | 91.94% |
| OATP1B3 inhibitior | + | 0.9633 | 96.33% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6105 | 61.05% |
| P-glycoprotein inhibitior | - | 0.9053 | 90.53% |
| P-glycoprotein substrate | - | 0.7157 | 71.57% |
| CYP3A4 substrate | - | 0.5219 | 52.19% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.7086 | 70.86% |
| CYP3A4 inhibition | - | 0.8956 | 89.56% |
| CYP2C9 inhibition | - | 0.7359 | 73.59% |
| CYP2C19 inhibition | - | 0.5305 | 53.05% |
| CYP2D6 inhibition | - | 0.8466 | 84.66% |
| CYP1A2 inhibition | + | 0.6625 | 66.25% |
| CYP2C8 inhibition | - | 0.7737 | 77.37% |
| CYP inhibitory promiscuity | + | 0.6040 | 60.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Danger | 0.3881 | 38.81% |
| Eye corrosion | - | 0.9104 | 91.04% |
| Eye irritation | - | 0.7734 | 77.34% |
| Skin irritation | - | 0.5435 | 54.35% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3838 | 38.38% |
| Micronuclear | - | 0.7041 | 70.41% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | + | 0.6891 | 68.91% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7847 | 78.47% |
| Acute Oral Toxicity (c) | III | 0.6679 | 66.79% |
| Estrogen receptor binding | + | 0.5593 | 55.93% |
| Androgen receptor binding | - | 0.6401 | 64.01% |
| Thyroid receptor binding | + | 0.5175 | 51.75% |
| Glucocorticoid receptor binding | - | 0.5976 | 59.76% |
| Aromatase binding | + | 0.5943 | 59.43% |
| PPAR gamma | - | 0.6335 | 63.35% |
| Honey bee toxicity | - | 0.9009 | 90.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8001 | 80.01% |
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 |
|---|---|---|---|---|
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.67% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.12% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.63% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.32% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.56% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.34% | 97.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.19% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163013007 |
| LOTUS | LTS0168363 |
| wikiData | Q105135033 |