6-[[7-(2-chloro-1-hydroxyethyl)-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | 12dcfab7-1094-40fe-9dd3-a3ce5b921e2c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 6-[[7-(2-chloro-1-hydroxyethyl)-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2C(=CCC3C2(CC(C(C3(C)COC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)C)C1)C(CCl)O |
| SMILES (Isomeric) | CC1(CCC2C(=CCC3C2(CC(C(C3(C)COC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)C)C1)C(CCl)O |
| InChI | InChI=1S/C26H41ClO10/c1-24(16(29)10-27)7-6-13-12(8-24)4-5-15-25(13,2)9-14(28)21(33)26(15,3)11-36-23-19(32)17(30)18(31)20(37-23)22(34)35/h4,13-21,23,28-33H,5-11H2,1-3H3,(H,34,35) |
| InChI Key | MILSASDFCJTRLY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H41ClO10 |
| Molecular Weight | 549.00 g/mol |
| Exact Mass | 548.2388252 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 6-[[7-(2-chloro-1-hydroxyethyl)-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/44df0ad0-85aa-11ee-a964-b991f99e9acd.jpg "2D Structure of 6-[[7-(2-chloro-1-hydroxyethyl)-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.14% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.03% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.95% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.09% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.41% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.49% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.36% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.62% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.41% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.36% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.25% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.82% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.27% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.85% | 92.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.86% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.53% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.12% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.03% | 92.62% |
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 | 163064801 |
| LOTUS | LTS0078394 |
| wikiData | Q104171727 |