[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 9c47729b-d215-4f63-9b00-330f3634caea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C9(CC(C(C(C9C(CC8(C7(CC6O)C)C)O)(C)CO)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)C)(C)C)O)O)C)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](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H](CO[C@H]4OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@@H]8[C@]9(C[C@@H]([C@@H]([C@@]([C@@H]9[C@@H](C[C@]8([C@@]7(C[C@H]6O)C)C)O)(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)C)(C)C)O)O)C)O)O)O)O |
| InChI | InChI=1S/C64H104O33/c1-22-34(72)38(76)43(81)54(89-22)94-48-29(70)19-86-53(46(48)84)93-47-23(2)90-55(45(83)41(47)79)95-49-35(73)28(69)18-87-57(49)97-58(85)64-12-11-59(3,4)13-25(64)24-9-10-32-60(5)14-27(68)51(61(6,21-66)50(60)26(67)15-63(32,8)62(24,7)16-33(64)71)96-56-44(82)40(78)37(75)31(92-56)20-88-52-42(80)39(77)36(74)30(17-65)91-52/h9,22-23,25-57,65-84H,10-21H2,1-8H3/t22-,23-,25-,26+,27-,28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52+,53-,54-,55-,56-,57-,60+,61-,62+,63+,64+/m0/s1 |
| InChI Key | SSUZWBCHVFWOCW-CAQULIFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C64H104O33 |
| Molecular Weight | 1401.50 g/mol |
| Exact Mass | 1400.6459858 g/mol |
| Topological Polar Surface Area (TPSA) | 532.00 Ų |
| XlogP | -5.90 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5834a220-85e7-11ee-8b4d-5326c001f633.jpg "2D Structure of [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 | 99.28% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.67% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.06% | 96.61% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.52% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.12% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.50% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.89% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.02% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.49% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.38% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.15% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.51% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.34% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.23% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.76% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.18% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.64% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.00% | 97.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.13% | 94.73% |
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.
| Mimusops elengi |
| PubChem | 101630486 |
| LOTUS | LTS0025990 |
| wikiData | Q105259951 |