3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran
| Internal ID | 1b42195c-3720-43be-a459-2605b0665c0a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h5,9,13H,4,6-8H2,1-3H3 |
| InChI Key | PPKYWUUCDHWAPN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran](https://plantaedb.com/storage/docs/compounds/2023/11/358a-trimethyl-4a789-tetrahydro-4h-benzof1benzofuran.jpg "2D Structure of 3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.8481 | 84.81% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.4523 | 45.23% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.9283 | 92.83% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6520 | 65.20% |
| P-glycoprotein inhibitior | - | 0.9341 | 93.41% |
| P-glycoprotein substrate | - | 0.8512 | 85.12% |
| CYP3A4 substrate | + | 0.5115 | 51.15% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.6873 | 68.73% |
| CYP3A4 inhibition | - | 0.6550 | 65.50% |
| CYP2C9 inhibition | - | 0.6653 | 66.53% |
| CYP2C19 inhibition | + | 0.7801 | 78.01% |
| CYP2D6 inhibition | - | 0.8591 | 85.91% |
| CYP1A2 inhibition | + | 0.5930 | 59.30% |
| CYP2C8 inhibition | - | 0.7357 | 73.57% |
| CYP inhibitory promiscuity | + | 0.7075 | 70.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.4508 | 45.08% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.7841 | 78.41% |
| Skin irritation | - | 0.6561 | 65.61% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4434 | 44.34% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6021 | 60.21% |
| skin sensitisation | + | 0.5632 | 56.32% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4717 | 47.17% |
| Acute Oral Toxicity (c) | III | 0.7130 | 71.30% |
| Estrogen receptor binding | - | 0.7944 | 79.44% |
| Androgen receptor binding | - | 0.5354 | 53.54% |
| Thyroid receptor binding | - | 0.6593 | 65.93% |
| Glucocorticoid receptor binding | - | 0.6385 | 63.85% |
| Aromatase binding | - | 0.7387 | 73.87% |
| PPAR gamma | + | 0.6762 | 67.62% |
| Honey bee toxicity | - | 0.8745 | 87.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 92.74% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.10% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.23% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.63% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.62% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.50% | 86.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.00% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72784920 |
| LOTUS | LTS0250989 |
| wikiData | Q105212946 |