(5aS,8aS)-1-methyl-5,7-dimethylidene-4,5a,6,8,8a,9-hexahydroazuleno[6,5-b]furan
| Internal ID | f6716da1-07a1-4bd7-8a55-73a859878db9 |
| Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
| IUPAC Name | (5aS,8aS)-1-methyl-5,7-dimethylidene-4,5a,6,8,8a,9-hexahydroazuleno[6,5-b]furan |
| SMILES (Canonical) | CC1=COC2=C1CC3CC(=C)CC3C(=C)C2 |
| SMILES (Isomeric) | CC1=COC2=C1C[C@@H]3CC(=C)C[C@@H]3C(=C)C2 |
| InChI | InChI=1S/C15H18O/c1-9-4-12-7-14-11(3)8-16-15(14)6-10(2)13(12)5-9/h8,12-13H,1-2,4-7H2,3H3/t12-,13+/m0/s1 |
| InChI Key | PXXJFFAUJYCTFW-QWHCGFSZSA-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 | 3.20 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (5aS,8aS)-1-methyl-5,7-dimethylidene-4,5a,6,8,8a,9-hexahydroazuleno[6,5-b]furan](https://plantaedb.com/storage/docs/compounds/2023/11/5as8as-1-methyl-57-dimethylidene-45a688a9-hexahydroazuleno65-bfuran.jpg "2D Structure of (5aS,8aS)-1-methyl-5,7-dimethylidene-4,5a,6,8,8a,9-hexahydroazuleno[6,5-b]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.6578 | 65.78% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5017 | 50.17% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9199 | 91.99% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8140 | 81.40% |
| P-glycoprotein inhibitior | - | 0.9173 | 91.73% |
| P-glycoprotein substrate | - | 0.8953 | 89.53% |
| CYP3A4 substrate | - | 0.5552 | 55.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6565 | 65.65% |
| CYP3A4 inhibition | - | 0.9422 | 94.22% |
| CYP2C9 inhibition | - | 0.7567 | 75.67% |
| CYP2C19 inhibition | + | 0.5826 | 58.26% |
| CYP2D6 inhibition | - | 0.8760 | 87.60% |
| CYP1A2 inhibition | + | 0.6729 | 67.29% |
| CYP2C8 inhibition | - | 0.6851 | 68.51% |
| CYP inhibitory promiscuity | + | 0.5293 | 52.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.4403 | 44.03% |
| Eye corrosion | - | 0.8474 | 84.74% |
| Eye irritation | - | 0.4851 | 48.51% |
| Skin irritation | + | 0.5154 | 51.54% |
| Skin corrosion | - | 0.9009 | 90.09% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4125 | 41.25% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.6448 | 64.48% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5299 | 52.99% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7623 | 76.23% |
| Acute Oral Toxicity (c) | III | 0.6865 | 68.65% |
| Estrogen receptor binding | - | 0.8804 | 88.04% |
| Androgen receptor binding | + | 0.5311 | 53.11% |
| Thyroid receptor binding | - | 0.5409 | 54.09% |
| Glucocorticoid receptor binding | - | 0.5156 | 51.56% |
| Aromatase binding | - | 0.5804 | 58.04% |
| PPAR gamma | + | 0.6740 | 67.40% |
| Honey bee toxicity | - | 0.8639 | 86.39% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9750 | 97.50% |
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 | 85.87% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.29% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.01% | 94.73% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.49% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.04% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162800724 |
| LOTUS | LTS0137972 |
| wikiData | Q105216468 |