[(4aS,8aS)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methanethiol
| Internal ID | bef1db86-739e-4126-8595-3e831fb6b44b |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(4aS,8aS)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methanethiol |
| SMILES (Canonical) | CC1(C2CCC(=CC2CC3=C1C=CO3)CS)C |
| SMILES (Isomeric) | CC1([C@H]2CCC(=C[C@@H]2CC3=C1C=CO3)CS)C |
| InChI | InChI=1S/C15H20OS/c1-15(2)12-4-3-10(9-17)7-11(12)8-14-13(15)5-6-16-14/h5-7,11-12,17H,3-4,8-9H2,1-2H3/t11-,12+/m1/s1 |
| InChI Key | PKAGIPGFVIAUKV-NEPJUHHUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20OS |
| Molecular Weight | 248.40 g/mol |
| Exact Mass | 248.12348643 g/mol |
| Topological Polar Surface Area (TPSA) | 14.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(4aS,8aS)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methanethiol](https://plantaedb.com/storage/docs/compounds/2023/11/4as8as-44-dimethyl-568a9-tetrahydro-4ah-benzof1benzofuran-7-ylmethanethiol.jpg "2D Structure of [(4aS,8aS)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methanethiol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.8366 | 83.66% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4679 | 46.79% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7762 | 77.62% |
| P-glycoprotein inhibitior | - | 0.9583 | 95.83% |
| P-glycoprotein substrate | - | 0.7440 | 74.40% |
| CYP3A4 substrate | + | 0.5485 | 54.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6881 | 68.81% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.5277 | 52.77% |
| CYP2C19 inhibition | + | 0.7493 | 74.93% |
| CYP2D6 inhibition | - | 0.7159 | 71.59% |
| CYP1A2 inhibition | + | 0.5197 | 51.97% |
| CYP2C8 inhibition | + | 0.5594 | 55.94% |
| CYP inhibitory promiscuity | + | 0.8737 | 87.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5996 | 59.96% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | - | 0.7495 | 74.95% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7882 | 78.82% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6889 | 68.89% |
| Acute Oral Toxicity (c) | III | 0.6040 | 60.40% |
| Estrogen receptor binding | - | 0.6666 | 66.66% |
| Androgen receptor binding | - | 0.6431 | 64.31% |
| Thyroid receptor binding | - | 0.6621 | 66.21% |
| Glucocorticoid receptor binding | - | 0.7088 | 70.88% |
| Aromatase binding | - | 0.6770 | 67.70% |
| PPAR gamma | + | 0.5647 | 56.47% |
| Honey bee toxicity | - | 0.8726 | 87.26% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 | 96.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.03% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.11% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.86% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.53% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.14% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.86% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.96% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.46% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162959231 |
| LOTUS | LTS0156649 |
| wikiData | Q105210264 |