(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-[(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-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 | 65099d9b-a5c9-4f50-b4c1-6b49fca32f3e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-[(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-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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)OC1CC2(C(=CCC3C2(CCC4C3(CCC(C4(C)C=O)OC5C(C(C(C(O5)C(=O)O)O)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C9C1(C(CC(C9)(C)C)O)CO)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)[C@H]9[C@@]1([C@H](CC(C9)(C)C)O)CO)C |
| InChI | InChI=1S/C57H88O25/c1-9-24(2)47(73)77-34-18-56(8)25(26-16-52(3,4)17-32(63)57(26,34)23-60)10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,56)7)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-48-39(68)35(64)27(61)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-/t26-,27+,28-,29+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,48-,49-,50-,51+,53-,54-,55+,56+,57+/m0/s1 |
| InChI Key | GYMPWYHNCABBSO-XAWHVONBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H88O25 |
| Molecular Weight | 1173.30 g/mol |
| Exact Mass | 1172.56146829 g/mol |
| Topological Polar Surface Area (TPSA) | 397.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-[(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-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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/a3141360-85fd-11ee-876d-2923003bc6db.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-[(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-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 | 97.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.41% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.32% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.76% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.61% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.13% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.05% | 86.33% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.41% | 89.44% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.99% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.97% | 95.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.96% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 83.92% | 97.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.78% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.53% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.31% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.57% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.55% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.18% | 96.77% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.68% | 94.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.62% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.62% | 94.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.35% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.56% | 90.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.41% | 92.98% |
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 | 102187256 |
| LOTUS | LTS0009663 |
| wikiData | Q105023923 |