(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2S,3R,4R,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | 4b3feb3d-f8ed-497e-8176-af84ae870d81 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2S,3R,4R,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC9C(C(C(C(O9)C)OC(=O)C)O)OC(=O)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)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)O)O)CO)(C)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)OC(=O)C)O)OC(=O)C |
| InChI | InChI=1S/C62H96O28/c1-13-24(2)52(79)89-50-49(90-55-45(83-27(5)66)40(73)42(25(3)81-55)82-26(4)65)57(6,7)20-29-28-14-15-33-59(10)18-17-34(58(8,9)32(59)16-19-60(33,11)61(28,12)47(75)48(76)62(29,50)23-64)85-56-46(88-54-39(72)37(70)36(69)31(21-63)84-54)43(41(74)44(87-56)51(77)78)86-53-38(71)35(68)30(67)22-80-53/h13-14,25,29-50,53-56,63-64,67-76H,15-23H2,1-12H3,(H,77,78)/b24-13-/t25-,29-,30-,31+,32-,33+,34-,35-,36+,37-,38+,39+,40+,41-,42-,43-,44-,45+,46+,47-,48+,49-,50-,53-,54-,55-,56+,59-,60+,61-,62-/m0/s1 |
| InChI Key | QMUNIQGFPDKHQO-PCWKMXRQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C62H96O28 |
| Molecular Weight | 1289.40 g/mol |
| Exact Mass | 1288.60881240 g/mol |
| Topological Polar Surface Area (TPSA) | 433.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2S,3R,4R,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/46de4850-8602-11ee-80b3-75f9b62163c1.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2S,3R,4R,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 | 99.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.75% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.15% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.78% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.64% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.16% | 91.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.89% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.77% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.76% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.32% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.21% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.84% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.75% | 97.36% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.48% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.46% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.82% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.54% | 90.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.95% | 95.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.81% | 87.67% |
| CHEMBL5028 | O14672 | ADAM10 | 81.44% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.02% | 96.77% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.05% | 89.67% |
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.
| Sanicula chinensis |
| PubChem | 21576230 |
| LOTUS | LTS0136596 |
| wikiData | Q105224156 |