[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 1b545f2a-2d7b-4e27-b98f-98051f15d394 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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(CC3(C(C2(C)CO)CCC4(C3CC=C5C4(CC(C6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)C)OC1C(C(C(CO1)O)O)O)O)O)O)O)C)C)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](C[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3CC=C5[C@]4(C[C@H]([C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)C)C)C)O)O)O)O |
| InChI | InChI=1S/C59H96O26/c1-22-33(64)37(68)41(72)50(77-22)84-47-28(61)18-55(7)30(56(47,8)21-60)13-14-57(9)31(55)12-11-26-27-17-54(5,6)15-16-59(27,32(63)19-58(26,57)10)53(75)85-51-43(74)45(35(66)24(3)78-51)82-52-46(38(69)34(65)23(2)79-52)83-49-42(73)39(70)44(25(4)80-49)81-48-40(71)36(67)29(62)20-76-48/h11,22-25,27-52,60-74H,12-21H2,1-10H3/t22-,23+,24-,25-,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-,55-,56-,57+,58+,59+/m0/s1 |
| InChI Key | JMVKYWOMDUPGAC-YBNKUNCUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H96O26 |
| Molecular Weight | 1221.40 g/mol |
| Exact Mass | 1220.61898316 g/mol |
| Topological Polar Surface Area (TPSA) | 413.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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/2023/11/29f5f940-8583-11ee-a2d3-31bd29e0bf68.jpg "2D Structure of [(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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 | 98.52% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.56% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.29% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.90% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.82% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.81% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.03% | 96.77% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.89% | 87.67% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.21% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.95% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.49% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.09% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.89% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.57% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.09% | 92.78% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.48% | 91.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.82% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.06% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.59% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.32% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.49% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.83% | 95.50% |
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.
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| There are no matching plants. |
| PubChem | 162952595 |
| LOTUS | LTS0208680 |
| wikiData | Q105131688 |