848784-85-0 pound>>SB365; SB 365; SB-365; Hederacolchiside A
| Internal ID | 8e53a845-f35f-45d3-971d-0633eda1fb31 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58) |
| InChI Key | SOLICHUQXFAOEP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H76O17 |
| Molecular Weight | 913.10 g/mol |
| Exact Mass | 912.50825095 g/mol |
| Topological Polar Surface Area (TPSA) | 275.00 Ų |
| XlogP | 2.00 |
| AKOS037514807 |
| 848784-85-0 pound>>SB365; SB 365; SB-365; Hederacolchiside A |
| Hederagenin 3-O-?-L-rhamnopyranosyl(1?2)-(?-D-glucopyranosyl(1?4))-?-L-arabinopyranoside |
| 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.61% | 95.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.41% | 97.36% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.34% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.67% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.19% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.02% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.38% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.29% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.03% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 83.86% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.90% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.19% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.00% | 100.00% |
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.
| Anemone coronaria |
| Pulsatilla cernua |
| Pulsatilla chinensis |
| PubChem | 73042413 |
| LOTUS | LTS0219452 |
| wikiData | Q105257018 |