3-(19-Hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl)-2-methylprop-2-enoic acid
| Internal ID | 6214086f-c2b1-417a-a2c0-f3cfb67d70b3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 3-(19-hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl)-2-methylprop-2-enoic acid |
| SMILES (Canonical) | CC(=CC1C2C3C(CCC45CC67C(CC=C4C(=O)C3(O1)O5)C(OC6CC(=O)O7)(C)C)(C(=O)C2(C)O)C)C(=O)O |
| SMILES (Isomeric) | CC(=CC1C2C3C(CCC45CC67C(CC=C4C(=O)C3(O1)O5)C(OC6CC(=O)O7)(C)C)(C(=O)C2(C)O)C)C(=O)O |
| InChI | InChI=1S/C29H34O10/c1-13(22(32)33)10-15-19-20-25(4,23(34)26(19,5)35)8-9-27-12-28-16(24(2,3)37-17(28)11-18(30)38-28)7-6-14(27)21(31)29(20,36-15)39-27/h6,10,15-17,19-20,35H,7-9,11-12H2,1-5H3,(H,32,33) |
| InChI Key | GBIGSKNEWMRPTE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O10 |
| Molecular Weight | 542.60 g/mol |
| Exact Mass | 542.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of 3-(19-Hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl)-2-methylprop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/96eb6640-83a7-11ee-802f-a554045d7019.jpg "2D Structure of 3-(19-Hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl)-2-methylprop-2-enoic 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 | 97.84% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.45% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.90% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.53% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.64% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.29% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.17% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.86% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.01% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.35% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.23% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.09% | 99.23% |
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.
| Schisandra rubriflora |
| PubChem | 75166541 |
| LOTUS | LTS0094119 |
| wikiData | Q105005868 |