methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
| Internal ID | f3c68c37-afd0-4b2a-8925-80295d80f8dc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5C(=O)C=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5C(=O)C=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C49H78O19/c1-21-29(54)31(56)35(60)41(63-21)67-37-32(57)30(55)25(19-50)64-42(37)68-38-34(59)33(58)36(40(61)62-9)66-43(38)65-28-11-12-46(5)26(47(28,6)20-51)10-13-49(8)39(46)24(52)16-22-23-17-44(2,3)18-27(53)45(23,4)14-15-48(22,49)7/h16,21,23,25-39,41-43,50-51,53-60H,10-15,17-20H2,1-9H3/t21-,23-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,39+,41-,42-,43+,45+,46-,47+,48+,49+/m0/s1 |
| InChI Key | ATGMEIDXZCEOGS-FDBOCOFASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H78O19 |
| Molecular Weight | 971.10 g/mol |
| Exact Mass | 970.51373025 g/mol |
| Topological Polar Surface Area (TPSA) | 301.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4e8fbdc0-8579-11ee-a0fb-371bac054fe1.jpg "2D Structure of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate")
| 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 | 98.12% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.31% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.54% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 90.70% | 94.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.25% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.21% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.36% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.73% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.67% | 94.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.32% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.29% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.08% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.71% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.55% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.65% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.95% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.80% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.13% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.10% | 96.90% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.97% | 96.38% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.93% | 95.36% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.64% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.61% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.56% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.20% | 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.
| Astragalus sinicus |
| Phyllolobium chinense |
| PubChem | 101620735 |
| LOTUS | LTS0255419 |
| wikiData | Q104918395 |