(2S,3S,4S,5R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,12aS,14aR,14bR)-7,8-dihydroxy-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-[(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 | 2a30fece-94bd-4a77-8ad1-95450269ea48 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,12aS,14aR,14bR)-7,8-dihydroxy-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-[(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(C(C(C9(C8CC(CC9)(C)C)COC1C(C(C(C(O1)CO)O)O)O)O)O)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](OC2O[C@H]3[C@@H]([C@H](OC([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@H]([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)O)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C60H98O29/c1-22-31(64)35(68)40(73)51(81-22)88-45-38(71)34(67)27(20-63)84-53(45)86-43-42(75)44(49(78)79)87-54(46(43)89-52-41(74)37(70)33(66)26(19-62)83-52)85-30-12-13-57(6)28(56(30,4)5)11-14-58(7)29(57)10-9-23-24-17-55(2,3)15-16-60(24,48(77)47(76)59(23,58)8)21-80-50-39(72)36(69)32(65)25(18-61)82-50/h9,22,24-48,50-54,61-77H,10-21H2,1-8H3,(H,78,79)/t22-,24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47-,48+,50+,51-,52-,53?,54?,57-,58+,59-,60+/m0/s1 |
| InChI Key | LFZNECDOJAMMRE-AMWMRZGMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H98O29 |
| Molecular Weight | 1283.40 g/mol |
| Exact Mass | 1282.61937708 g/mol |
| Topological Polar Surface Area (TPSA) | 474.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,12aS,14aR,14bR)-7,8-dihydroxy-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-[(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/c97e43f0-85a9-11ee-a9f0-47b5e0d2309e.jpg "2D Structure of (2S,3S,4S,5R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,12aS,14aR,14bR)-7,8-dihydroxy-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-[(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 | 98.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.27% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.09% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.50% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.40% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.72% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.41% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.99% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.81% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.44% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.33% | 97.36% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.54% | 96.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.62% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.52% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.15% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.02% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.57% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.42% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.31% | 86.92% |
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 | 163192035 |
| LOTUS | LTS0144906 |
| wikiData | Q105151246 |