1,5-dimethyl-8-methylidene-6,7,8a,9-tetrahydro-5aH-azuleno[6,5-b]furan
| Internal ID | ddeb6d9e-3535-426a-94cd-dd87fa719016 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | 1,5-dimethyl-8-methylidene-6,7,8a,9-tetrahydro-5aH-azuleno[6,5-b]furan |
| SMILES (Canonical) | CC1=CC2=C(CC3C1CCC3=C)C(=CO2)C |
| SMILES (Isomeric) | CC1=CC2=C(CC3C1CCC3=C)C(=CO2)C |
| InChI | InChI=1S/C15H18O/c1-9-4-5-12-10(2)6-15-14(7-13(9)12)11(3)8-16-15/h6,8,12-13H,1,4-5,7H2,2-3H3 |
| InChI Key | OBTNEYCNZNYGEG-UHFFFAOYSA-N |
| Popularity | 0 references 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 | 3.30 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,5-dimethyl-8-methylidene-6,7,8a,9-tetrahydro-5aH-azuleno[6,5-b]furan](https://plantaedb.com/storage/docs/compounds/2023/11/15-dimethyl-8-methylidene-678a9-tetrahydro-5ah-azuleno65-bfuran.jpg "2D Structure of 1,5-dimethyl-8-methylidene-6,7,8a,9-tetrahydro-5aH-azuleno[6,5-b]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7854 | 78.54% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5066 | 50.66% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8767 | 87.67% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8129 | 81.29% |
| P-glycoprotein inhibitior | - | 0.9205 | 92.05% |
| P-glycoprotein substrate | - | 0.8311 | 83.11% |
| CYP3A4 substrate | + | 0.5109 | 51.09% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.7086 | 70.86% |
| CYP3A4 inhibition | - | 0.9269 | 92.69% |
| CYP2C9 inhibition | - | 0.7504 | 75.04% |
| CYP2C19 inhibition | + | 0.5867 | 58.67% |
| CYP2D6 inhibition | - | 0.8414 | 84.14% |
| CYP1A2 inhibition | + | 0.7663 | 76.63% |
| CYP2C8 inhibition | + | 0.4538 | 45.38% |
| CYP inhibitory promiscuity | + | 0.5539 | 55.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.4684 | 46.84% |
| Eye corrosion | - | 0.8707 | 87.07% |
| Eye irritation | - | 0.8203 | 82.03% |
| Skin irritation | - | 0.5484 | 54.84% |
| Skin corrosion | - | 0.9498 | 94.98% |
| Ames mutagenesis | - | 0.6828 | 68.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6786 | 67.86% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.6560 | 65.60% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7049 | 70.49% |
| Acute Oral Toxicity (c) | III | 0.6734 | 67.34% |
| Estrogen receptor binding | - | 0.7408 | 74.08% |
| Androgen receptor binding | + | 0.5745 | 57.45% |
| Thyroid receptor binding | - | 0.6499 | 64.99% |
| Glucocorticoid receptor binding | - | 0.7055 | 70.55% |
| Aromatase binding | - | 0.6942 | 69.42% |
| PPAR gamma | - | 0.6522 | 65.22% |
| Honey bee toxicity | - | 0.8895 | 88.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 | 91.06% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.33% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.29% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.03% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.85% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.90% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.63% | 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 | 163013600 |
| LOTUS | LTS0257285 |
| wikiData | Q105189161 |