[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 4b35290f-e9ab-4edc-9629-3fa96b02b9cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5O)C)C)(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)CO)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(C[C@H]5O)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)(C)C)O)O)O)CO)O)O)O |
| InChI | InChI=1S/C60H98O29/c1-23-34(66)38(70)43(75)50(81-23)87-47-28(20-63)84-49(46(78)42(47)74)80-21-29-37(69)40(72)45(77)52(85-29)89-54(79)60-15-14-55(2,3)16-25(60)24-8-9-31-56(4)12-11-33(57(5,22-64)30(56)10-13-58(31,6)59(24,7)17-32(60)65)86-53-48(41(73)36(68)27(19-62)83-53)88-51-44(76)39(71)35(67)26(18-61)82-51/h8,23,25-53,61-78H,9-22H2,1-7H3/t23-,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-,56-,57-,58+,59+,60+/m0/s1 |
| InChI Key | ALCYOPLMRWIJDE-FHYAMDQUSA-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 | -3.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/702ad0d0-85b6-11ee-9d83-a5597f752a33.jpg "2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 | 97.69% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.74% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.15% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.25% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.90% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.23% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.12% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.70% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.30% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.80% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.03% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.92% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.75% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.98% | 94.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.90% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.86% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.75% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.44% | 93.04% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.71% | 91.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.61% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 80.52% | 97.50% |
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.
To see more specific details click the taxa you are interested in.
| Caulophyllum thalictroides |
| PubChem | 101844613 |
| LOTUS | LTS0245962 |
| wikiData | Q104914013 |