3,4,5-trihydroxy-6-[[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
| Internal ID | 7cc97220-3398-4811-bf04-823d3ebbbbae |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 3,4,5-trihydroxy-6-[[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(CCC3C2CC=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C)C1CCC2(C1(CCC3C2CC=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C)C |
| InChI | InChI=1S/C36H58O7/c1-20(2)10-9-11-21(3)22-14-18-36(8)24-12-13-25-33(4,5)26(16-17-34(25,6)23(24)15-19-35(22,36)7)42-32-29(39)27(37)28(38)30(43-32)31(40)41/h10,13,21-24,26-30,32,37-39H,9,11-12,14-19H2,1-8H3,(H,40,41) |
| InChI Key | FPAKQFMQMIPGBZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O7 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.41825418 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 8.00 |
| There are no found synonyms. |
![2D Structure of 3,4,5-trihydroxy-6-[[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/45900a10-8666-11ee-bd6a-97001fe739d1.jpg "2D Structure of 3,4,5-trihydroxy-6-[[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.53% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.44% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.16% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.44% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.19% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.95% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.15% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.86% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.87% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.81% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.51% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.98% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.73% | 93.00% |
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.
| Glycyrrhiza glabra |
| PubChem | 162880270 |
| LOTUS | LTS0049495 |
| wikiData | Q104999055 |