3-[[7-(2-methylpropyl)-1,2,3,5,6-pentathiepan-4-yl]methyl]-1H-indole
| Internal ID | c976630d-44a6-4b4f-bf34-10da0614b7a4 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3-[[7-(2-methylpropyl)-1,2,3,5,6-pentathiepan-4-yl]methyl]-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19NS5/c1-10(2)7-14-17-18-15(20-21-19-14)8-11-9-16-13-6-4-3-5-12(11)13/h3-6,9-10,14-16H,7-8H2,1-2H3 |
| InChI Key | HJUAPGSGEYJSPG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19NS5 |
| Molecular Weight | 373.70 g/mol |
| Exact Mass | 373.01210548 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[[7-(2-methylpropyl)-1,2,3,5,6-pentathiepan-4-yl]methyl]-1H-indole](https://plantaedb.com/storage/docs/compounds/2023/11/3-7-2-methylpropyl-12356-pentathiepan-4-ylmethyl-1h-indole.jpg "2D Structure of 3-[[7-(2-methylpropyl)-1,2,3,5,6-pentathiepan-4-yl]methyl]-1H-indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.5061 | 50.61% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4446 | 44.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9179 | 91.79% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4538 | 45.38% |
| P-glycoprotein inhibitior | - | 0.8006 | 80.06% |
| P-glycoprotein substrate | - | 0.6121 | 61.21% |
| CYP3A4 substrate | + | 0.5137 | 51.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7079 | 70.79% |
| CYP3A4 inhibition | - | 0.6487 | 64.87% |
| CYP2C9 inhibition | - | 0.6357 | 63.57% |
| CYP2C19 inhibition | + | 0.5867 | 58.67% |
| CYP2D6 inhibition | - | 0.6478 | 64.78% |
| CYP1A2 inhibition | + | 0.6014 | 60.14% |
| CYP2C8 inhibition | - | 0.8097 | 80.97% |
| CYP inhibitory promiscuity | + | 0.6860 | 68.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6248 | 62.48% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | - | 0.7808 | 78.08% |
| Skin irritation | - | 0.6631 | 66.31% |
| Skin corrosion | - | 0.8588 | 85.88% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | - | 0.7615 | 76.15% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8066 | 80.66% |
| Acute Oral Toxicity (c) | III | 0.6482 | 64.82% |
| Estrogen receptor binding | + | 0.6450 | 64.50% |
| Androgen receptor binding | - | 0.5935 | 59.35% |
| Thyroid receptor binding | + | 0.7307 | 73.07% |
| Glucocorticoid receptor binding | - | 0.6136 | 61.36% |
| Aromatase binding | + | 0.6508 | 65.08% |
| PPAR gamma | + | 0.5670 | 56.70% |
| Honey bee toxicity | - | 0.8506 | 85.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 | 98.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 93.26% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.54% | 83.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.73% | 92.62% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.54% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.21% | 88.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.30% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.92% | 89.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.23% | 97.79% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.77% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.54% | 98.59% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.12% | 94.23% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 82.72% | 91.43% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 82.47% | 91.73% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.37% | 97.23% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.03% | 89.44% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.28% | 94.73% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.63% | 98.57% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.57% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.41% | 94.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.33% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.21% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21773720 |
| LOTUS | LTS0024582 |
| wikiData | Q104167933 |