8a-[3-[5-Acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
| Internal ID | c7d10021-a10d-464f-9e27-60ace24c7fa4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 8a-[3-[5-acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(CO1)(CO)O)O)OC(=O)C |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(CO1)(CO)O)O)OC(=O)C |
| InChI | InChI=1S/C60H94O30/c1-23-41(83-24(2)64)43(87-51-45(75)59(79,21-63)22-81-51)40(74)49(82-23)88-44-34(68)28(66)20-80-50(44)90-53(78)60-14-13-54(3,4)15-26(60)25-9-10-31-55(5)16-27(65)46(58(8,52(76)77)32(55)11-12-56(31,6)57(25,7)17-33(60)67)89-48-39(73)37(71)42(30(19-62)85-48)86-47-38(72)36(70)35(69)29(18-61)84-47/h9,23,26-51,61-63,65-75,79H,10-22H2,1-8H3,(H,76,77) |
| InChI Key | SNLRXOXNOOMLEI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H94O30 |
| Molecular Weight | 1295.40 g/mol |
| Exact Mass | 1294.58299158 g/mol |
| Topological Polar Surface Area (TPSA) | 476.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of 8a-[3-[5-Acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9aa87dd0-8647-11ee-87c6-f77091909795.jpg "2D Structure of 8a-[3-[5-Acetyloxy-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-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 | 99.16% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.33% | 95.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.19% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.00% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.95% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.27% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.84% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.52% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.04% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.99% | 94.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.88% | 87.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.87% | 91.19% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.04% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.62% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.27% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.50% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.40% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.33% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.32% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.04% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.59% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.30% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.26% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.23% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.15% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.78% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.98% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 80.70% | 97.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.18% | 81.11% |
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.
| Aster ageratoides |
| PubChem | 85203748 |
| LOTUS | LTS0228264 |
| wikiData | Q105256548 |