5,7,7-trimethyl-5,8-dihydro-4H-azuleno[5,6-c]furan
| Internal ID | e0038e8d-20a9-4557-876c-de1e3f5accf0 |
| Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
| IUPAC Name | 5,7,7-trimethyl-5,8-dihydro-4H-azuleno[5,6-c]furan |
| SMILES (Canonical) | CC1CC2=COC=C2C=C3C1=CC(C3)(C)C |
| SMILES (Isomeric) | CC1CC2=COC=C2C=C3C1=CC(C3)(C)C |
| InChI | InChI=1S/C15H18O/c1-10-4-12-8-16-9-13(12)5-11-6-15(2,3)7-14(10)11/h5,7-10H,4,6H2,1-3H3 |
| InChI Key | BSSRNPRXRFTPPH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H18O |
| Molecular Weight | 214.30 g/mol |
| Exact Mass | 214.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,7,7-trimethyl-5,8-dihydro-4H-azuleno[5,6-c]furan](https://plantaedb.com/storage/docs/compounds/2023/11/577-trimethyl-58-dihydro-4h-azuleno56-cfuran.jpg "2D Structure of 5,7,7-trimethyl-5,8-dihydro-4H-azuleno[5,6-c]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.8501 | 85.01% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4974 | 49.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6064 | 60.64% |
| P-glycoprotein inhibitior | - | 0.9570 | 95.70% |
| P-glycoprotein substrate | - | 0.7273 | 72.73% |
| CYP3A4 substrate | + | 0.5367 | 53.67% |
| CYP2C9 substrate | - | 0.8214 | 82.14% |
| CYP2D6 substrate | - | 0.7344 | 73.44% |
| CYP3A4 inhibition | - | 0.8932 | 89.32% |
| CYP2C9 inhibition | - | 0.6288 | 62.88% |
| CYP2C19 inhibition | + | 0.5117 | 51.17% |
| CYP2D6 inhibition | - | 0.8315 | 83.15% |
| CYP1A2 inhibition | - | 0.5377 | 53.77% |
| CYP2C8 inhibition | - | 0.8293 | 82.93% |
| CYP inhibitory promiscuity | + | 0.6354 | 63.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.4051 | 40.51% |
| Eye corrosion | - | 0.9100 | 91.00% |
| Eye irritation | - | 0.7853 | 78.53% |
| Skin irritation | - | 0.5881 | 58.81% |
| Skin corrosion | - | 0.9201 | 92.01% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8519 | 85.19% |
| Micronuclear | - | 0.7941 | 79.41% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.6359 | 63.59% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6491 | 64.91% |
| Acute Oral Toxicity (c) | III | 0.7489 | 74.89% |
| Estrogen receptor binding | - | 0.6360 | 63.60% |
| Androgen receptor binding | - | 0.7532 | 75.32% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.8685 | 86.85% |
| Aromatase binding | - | 0.5228 | 52.28% |
| PPAR gamma | - | 0.5901 | 59.01% |
| Honey bee toxicity | - | 0.8400 | 84.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9801 | 98.01% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.21% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.01% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.32% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.01% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.33% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.88% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 86108621 |
| LOTUS | LTS0110275 |
| wikiData | Q103816984 |