(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,3R,5R,6S)-5,6-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | 2b44ce54-cedb-4fc4-bba3-ba2760829603 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,3R,5R,6S)-5,6-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(CC(C(O7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)CO)(C)C)O |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H](C[C@H]([C@H](O7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)(C)C)O |
| InChI | InChI=1S/C58H92O27/c1-9-23(2)47(75)84-45-44(72)53(3,4)17-25-24-10-11-31-54(5)14-13-33(55(6,21-61)30(54)12-15-56(31,7)57(24,8)18-32(64)58(25,45)22-62)80-52-43(83-51-39(70)37(68)35(66)29(20-60)79-51)41(40(71)42(82-52)46(73)74)81-49-27(16-26(63)48(76)85-49)77-50-38(69)36(67)34(65)28(19-59)78-50/h9-10,25-45,48-52,59-72,76H,11-22H2,1-8H3,(H,73,74)/b23-9-/t25-,26+,27+,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,48-,49+,50+,51-,52+,54-,55-,56+,57+,58-/m0/s1 |
| InChI Key | CCHOLJLMLDFQBP-NXDNDTDUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C58H92O27 |
| Molecular Weight | 1221.30 g/mol |
| Exact Mass | 1220.58259765 g/mol |
| Topological Polar Surface Area (TPSA) | 441.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,3R,5R,6S)-5,6-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/215c9c40-836a-11ee-be47-11ba4b316c91.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,3R,5R,6S)-5,6-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,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 | 97.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.38% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.05% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.66% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.23% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.03% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.80% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.72% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.17% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.81% | 97.36% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.81% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.99% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.42% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.36% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.86% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.78% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.26% | 93.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.89% | 94.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.06% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.91% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.01% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.56% | 91.24% |
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.
| Camellia sinensis |
| PubChem | 163078142 |
| LOTUS | LTS0129568 |
| wikiData | Q104953327 |