(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(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-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | 1a9e0726-c006-420f-bf44-bb3b1c9ae2a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(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-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(CC9)(C)C)COC1C(C(C(C(O1)CO)O)O)O)OC(=O)C)C)C)C)C(=O)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](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8CC(CC9)(C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)C)C)C)C)C(=O)O)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C62H100O29/c1-24-35(67)39(71)44(76)53(82-24)90-49-42(74)38(70)30(22-65)86-55(49)88-47-46(78)48(51(79)80)89-56(50(47)91-54-45(77)41(73)37(69)29(21-64)85-54)87-33-13-14-59(7)31(58(33,5)6)12-15-60(8)32(59)11-10-26-27-18-57(3,4)16-17-62(27,34(83-25(2)66)19-61(26,60)9)23-81-52-43(75)40(72)36(68)28(20-63)84-52/h10,24,27-50,52-56,63-65,67-78H,11-23H2,1-9H3,(H,79,80)/t24-,27-,28+,29+,30+,31-,32+,33-,34+,35-,36+,37+,38-,39+,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+,50+,52+,53-,54-,55-,56+,59-,60+,61+,62+/m0/s1 |
| InChI Key | RYHNQWOFRCJVGC-KFKZUBPMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H100O29 |
| Molecular Weight | 1309.40 g/mol |
| Exact Mass | 1308.63502715 g/mol |
| Topological Polar Surface Area (TPSA) | 459.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(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-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/78f9b540-831a-11ee-925f-c9568ee65108.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(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-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 | 97.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.83% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.65% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.16% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.92% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.78% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.40% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.41% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.34% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.11% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.47% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.32% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.21% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.80% | 96.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.73% | 93.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.73% | 92.50% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.72% | 89.44% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.18% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.25% | 94.08% |
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.
| Ternstroemia gymnanthera |
| PubChem | 11434824 |
| LOTUS | LTS0091278 |
| wikiData | Q105247593 |