(2E,4E,6E)-7-[(2S,3S,4aR,4bS,6R,7R,8S,8aS,10aR)-6-acetyloxy-3-(1-carboxyethenoxycarbonyl)-8-hydroxy-4a,7-dimethyl-4-oxo-1,2,3,4b,5,6,7,8,8a,10a-decahydrophenanthren-2-yl]hepta-2,4,6-trienoic acid
| Internal ID | bafde48a-316f-4034-8b81-ddd3442da0a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2E,4E,6E)-7-[(2S,3S,4aR,4bS,6R,7R,8S,8aS,10aR)-6-acetyloxy-3-(1-carboxyethenoxycarbonyl)-8-hydroxy-4a,7-dimethyl-4-oxo-1,2,3,4b,5,6,7,8,8a,10a-decahydrophenanthren-2-yl]hepta-2,4,6-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H34O10/c1-15-22(39-17(3)30)14-21-20(25(15)33)12-11-19-13-18(9-7-5-6-8-10-23(31)32)24(26(34)29(19,21)4)28(37)38-16(2)27(35)36/h5-12,15,18-22,24-25,33H,2,13-14H2,1,3-4H3,(H,31,32)(H,35,36)/b6-5+,9-7+,10-8+/t15-,18+,19-,20-,21-,22+,24-,25+,29+/m0/s1 |
| InChI Key | HWOQCCLLSGFOCF-PMFVOQJESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H34O10 |
| Molecular Weight | 542.60 g/mol |
| Exact Mass | 542.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (2E,4E,6E)-7-[(2S,3S,4aR,4bS,6R,7R,8S,8aS,10aR)-6-acetyloxy-3-(1-carboxyethenoxycarbonyl)-8-hydroxy-4a,7-dimethyl-4-oxo-1,2,3,4b,5,6,7,8,8a,10a-decahydrophenanthren-2-yl]hepta-2,4,6-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/167cce00-83bb-11ee-9748-410834c20b86.jpg "2D Structure of (2E,4E,6E)-7-[(2S,3S,4aR,4bS,6R,7R,8S,8aS,10aR)-6-acetyloxy-3-(1-carboxyethenoxycarbonyl)-8-hydroxy-4a,7-dimethyl-4-oxo-1,2,3,4b,5,6,7,8,8a,10a-decahydrophenanthren-2-yl]hepta-2,4,6-trienoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.14% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.45% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.69% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.30% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.10% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.92% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.65% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.27% | 89.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.85% | 97.53% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.73% | 94.08% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.92% | 94.80% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.35% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.70% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.46% | 90.17% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162971802 |
| LOTUS | LTS0124362 |
| wikiData | Q105034755 |