2,4-dihydroxy-3-[3-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzenecarbothioic S-acid
| Internal ID | 1c4a1323-37d4-4763-8da8-ffe67d578f38 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzenecarbothioic S-acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO5S/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1 |
| InChI Key | NUFGXSJHUPZANV-RLWZQHMASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H27NO5S |
| Molecular Weight | 441.50 g/mol |
| Exact Mass | 441.16099414 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzenecarbothioic S-acid](https://plantaedb.com/storage/docs/compounds/2023/11/thioplatencin.jpg "2D Structure of 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzenecarbothioic S-acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | - | 0.8140 | 81.40% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5478 | 54.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8342 | 83.42% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7946 | 79.46% |
| BSEP inhibitior | - | 0.4689 | 46.89% |
| P-glycoprotein inhibitior | - | 0.5565 | 55.65% |
| P-glycoprotein substrate | + | 0.6352 | 63.52% |
| CYP3A4 substrate | + | 0.6874 | 68.74% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | - | 0.8196 | 81.96% |
| CYP2C9 inhibition | - | 0.6980 | 69.80% |
| CYP2C19 inhibition | - | 0.5996 | 59.96% |
| CYP2D6 inhibition | - | 0.8578 | 85.78% |
| CYP1A2 inhibition | - | 0.6861 | 68.61% |
| CYP2C8 inhibition | + | 0.6129 | 61.29% |
| CYP inhibitory promiscuity | - | 0.5838 | 58.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8311 | 83.11% |
| Carcinogenicity (trinary) | Non-required | 0.6430 | 64.30% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9500 | 95.00% |
| Skin irritation | - | 0.7541 | 75.41% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6835 | 68.35% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6476 | 64.76% |
| skin sensitisation | - | 0.8287 | 82.87% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7974 | 79.74% |
| Acute Oral Toxicity (c) | III | 0.6293 | 62.93% |
| Estrogen receptor binding | + | 0.7995 | 79.95% |
| Androgen receptor binding | + | 0.7239 | 72.39% |
| Thyroid receptor binding | + | 0.5350 | 53.50% |
| Glucocorticoid receptor binding | + | 0.8005 | 80.05% |
| Aromatase binding | + | 0.7151 | 71.51% |
| PPAR gamma | + | 0.6544 | 65.44% |
| Honey bee toxicity | - | 0.8423 | 84.23% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.04% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.53% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.46% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.04% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.46% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.37% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.18% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.45% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.62% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.08% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.36% | 92.88% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.76% | 95.17% |
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 | 132528339 |
| LOTUS | LTS0060540 |
| wikiData | Q105185846 |