1-[5-(Dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydroisothiochromen-1-yl]ethanone
| Internal ID | 2f3d62a0-08d7-4d05-b93c-d44a2bcec191 |
| Taxonomy | Organoheterocyclic compounds > Isothiochromanes |
| IUPAC Name | 1-[5-(dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydroisothiochromen-1-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25NO4S3/c1-10(19)17(22-6)12-11(8-9-24-17)13(18(2)3)14(20-4)15(21-5)16(12)25-23-7/h8-9H2,1-7H3 |
| InChI Key | PKMMISHPQBNGED-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H25NO4S3 |
| Molecular Weight | 403.60 g/mol |
| Exact Mass | 403.09457180 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 1-[5-(Dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydroisothiochromen-1-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/1-5-dimethylamino-167-trimethoxy-8-methyldisulfanyl-34-dihydroisothiochromen-1-ylethanone.jpg "2D Structure of 1-[5-(Dimethylamino)-1,6,7-trimethoxy-8-(methyldisulfanyl)-3,4-dihydroisothiochromen-1-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8240 | 82.40% |
| Caco-2 | - | 0.5177 | 51.77% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6599 | 65.99% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9469 | 94.69% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8081 | 80.81% |
| P-glycoprotein inhibitior | - | 0.6692 | 66.92% |
| P-glycoprotein substrate | - | 0.5964 | 59.64% |
| CYP3A4 substrate | + | 0.6431 | 64.31% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.3903 | 39.03% |
| CYP3A4 inhibition | + | 0.9069 | 90.69% |
| CYP2C9 inhibition | - | 0.5457 | 54.57% |
| CYP2C19 inhibition | + | 0.6379 | 63.79% |
| CYP2D6 inhibition | - | 0.8115 | 81.15% |
| CYP1A2 inhibition | + | 0.6332 | 63.32% |
| CYP2C8 inhibition | - | 0.7657 | 76.57% |
| CYP inhibitory promiscuity | + | 0.7829 | 78.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5825 | 58.25% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.7455 | 74.55% |
| Skin irritation | - | 0.7809 | 78.09% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4823 | 48.23% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8459 | 84.59% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5618 | 56.18% |
| Acute Oral Toxicity (c) | III | 0.6055 | 60.55% |
| Estrogen receptor binding | + | 0.5619 | 56.19% |
| Androgen receptor binding | + | 0.5313 | 53.13% |
| Thyroid receptor binding | + | 0.7080 | 70.80% |
| Glucocorticoid receptor binding | + | 0.6499 | 64.99% |
| Aromatase binding | - | 0.5297 | 52.97% |
| PPAR gamma | - | 0.5425 | 54.25% |
| Honey bee toxicity | - | 0.7303 | 73.03% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9314 | 93.14% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.90% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.02% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.09% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.13% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.15% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.96% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.09% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14759720 |
| LOTUS | LTS0104093 |
| wikiData | Q105210495 |