(4S,7S)-4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane
| Internal ID | 34b9019c-a0d6-4da1-8959-442ee9933036 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | (4S,7S)-4-benzyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane |
| SMILES (Canonical) | CC(C)CC1SSC(SSS1)CC2=CC=CC=C2 |
| SMILES (Isomeric) | CC(C)C[C@H]1SS[C@@H](SSS1)CC2=CC=CC=C2 |
| InChI | InChI=1S/C13H18S5/c1-10(2)8-12-14-15-13(17-18-16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1 |
| InChI Key | SDHGTZSPUKEJMD-STQMWFEESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18S5 |
| Molecular Weight | 334.60 g/mol |
| Exact Mass | 334.00120644 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.8510 | 85.10% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5094 | 50.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8169 | 81.69% |
| P-glycoprotein inhibitior | - | 0.8820 | 88.20% |
| P-glycoprotein substrate | - | 0.7254 | 72.54% |
| CYP3A4 substrate | - | 0.6183 | 61.83% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.7209 | 72.09% |
| CYP3A4 inhibition | - | 0.8786 | 87.86% |
| CYP2C9 inhibition | - | 0.6282 | 62.82% |
| CYP2C19 inhibition | - | 0.6475 | 64.75% |
| CYP2D6 inhibition | - | 0.7794 | 77.94% |
| CYP1A2 inhibition | - | 0.5571 | 55.71% |
| CYP2C8 inhibition | - | 0.8453 | 84.53% |
| CYP inhibitory promiscuity | - | 0.5121 | 51.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5219 | 52.19% |
| Carcinogenicity (trinary) | Non-required | 0.5662 | 56.62% |
| Eye corrosion | - | 0.6428 | 64.28% |
| Eye irritation | - | 0.8363 | 83.63% |
| Skin irritation | - | 0.5157 | 51.57% |
| Skin corrosion | - | 0.8118 | 81.18% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7074 | 70.74% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5696 | 56.96% |
| skin sensitisation | + | 0.5762 | 57.62% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8043 | 80.43% |
| Acute Oral Toxicity (c) | III | 0.5799 | 57.99% |
| Estrogen receptor binding | - | 0.5406 | 54.06% |
| Androgen receptor binding | - | 0.5551 | 55.51% |
| Thyroid receptor binding | - | 0.4929 | 49.29% |
| Glucocorticoid receptor binding | - | 0.7442 | 74.42% |
| Aromatase binding | - | 0.5199 | 51.99% |
| PPAR gamma | - | 0.6000 | 60.00% |
| Honey bee toxicity | - | 0.8857 | 88.57% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.92% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.40% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.29% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.69% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.64% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163193578 |
| LOTUS | LTS0234034 |
| wikiData | Q105250642 |