(3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-2-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylic acid
| Internal ID | 74f8db2c-a758-4846-8336-db8eefffcff9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-2-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(=O)C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)(C)C)CO)O)O)O)OC9C(C(CO9)(CO)O)O)OC1C(C(C(CO1)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@@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC(=O)[C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O |
| InChI | InChI=1S/C58H90O28/c1-23-40(82-45-37(69)32(64)27(63)20-77-45)41(83-49-43(72)58(76,21-61)22-78-49)39(71)47(79-23)84-42-36(68)34(66)29(19-60)81-48(42)86-51(75)57-14-12-52(2,3)16-25(57)24-8-9-30-53(4)17-26(62)44(85-46-38(70)35(67)33(65)28(18-59)80-46)56(7,50(73)74)31(53)10-11-55(30,6)54(24,5)13-15-57/h8,23,25,27-49,59-61,63-72,76H,9-22H2,1-7H3,(H,73,74)/t23-,25-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,53+,54+,55+,56-,57-,58+/m0/s1 |
| InChI Key | VCXYFRCCISDPKX-WYUQWSCBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H90O28 |
| Molecular Weight | 1235.30 g/mol |
| Exact Mass | 1234.56186221 g/mol |
| Topological Polar Surface Area (TPSA) | 447.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of (3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-2-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/871bf390-8638-11ee-b872-3764e8a34412.jpg "2D Structure of (3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-2-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4-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 | 98.98% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.89% | 95.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.33% | 97.36% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.09% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.88% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.22% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.23% | 86.33% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.21% | 92.98% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.84% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.68% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.71% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.21% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.46% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.36% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.75% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.42% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.11% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.72% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.06% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.50% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.29% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.23% | 91.19% |
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.
| Polygala japonica |
| PubChem | 16097988 |
| LOTUS | LTS0203974 |
| wikiData | Q105284022 |