7-[3-(methoxycarbonylamino)-6-methyl-4-oxo-5a,6,7,8,8a,9-hexahydro-5H-cyclopenta[g]thiochromen-5-yl]-3-methylhepta-2,6-dienoic acid
| Internal ID | adca6a73-17ff-4d14-b38f-02c0e8473082 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 7-[3-(methoxycarbonylamino)-6-methyl-4-oxo-5a,6,7,8,8a,9-hexahydro-5H-cyclopenta[g]thiochromen-5-yl]-3-methylhepta-2,6-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO5S/c1-13(10-19(25)26)6-4-5-7-16-20-14(2)8-9-15(20)11-18-21(16)22(27)17(12-30-18)24-23(28)29-3/h5,7,10,12,14-16,20H,4,6,8-9,11H2,1-3H3,(H,24,28)(H,25,26) |
| InChI Key | YGEMPDIMQSTDKH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29NO5S |
| Molecular Weight | 431.50 g/mol |
| Exact Mass | 431.17664420 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of 7-[3-(methoxycarbonylamino)-6-methyl-4-oxo-5a,6,7,8,8a,9-hexahydro-5H-cyclopenta[g]thiochromen-5-yl]-3-methylhepta-2,6-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4b097ae0-8760-11ee-9f40-973bb7f8dcf1.jpg "2D Structure of 7-[3-(methoxycarbonylamino)-6-methyl-4-oxo-5a,6,7,8,8a,9-hexahydro-5H-cyclopenta[g]thiochromen-5-yl]-3-methylhepta-2,6-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.21% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.46% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.42% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.18% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.74% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.58% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.53% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.29% | 93.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 87.23% | 97.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.88% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.31% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.26% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.70% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.99% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.66% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162955098 |
| LOTUS | LTS0071477 |
| wikiData | Q105348040 |