8a-[3-[5-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
| Internal ID | f7b6869c-02a6-477b-85d0-20f2a5678a40 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 8a-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C58H92O28/c1-23-32(64)35(67)42(84-46-38(70)36(68)40(24(2)80-46)82-45-39(71)41(28(63)19-77-45)83-49-43(72)58(76,21-61)22-78-49)48(79-23)86-51(75)56-13-12-52(3,4)16-26(56)25-8-9-30-53(5)17-27(62)44(85-47-37(69)34(66)33(65)29(18-59)81-47)55(7,50(73)74)31(53)10-11-54(30,6)57(25,20-60)15-14-56/h8,23-24,26-49,59-72,76H,9-22H2,1-7H3,(H,73,74) |
| InChI Key | LSKZSQIEKMVBRN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H92O28 |
| Molecular Weight | 1237.30 g/mol |
| Exact Mass | 1236.57751227 g/mol |
| Topological Polar Surface Area (TPSA) | 450.00 Ų |
| XlogP | -2.90 |
| There are no found synonyms. |
![2D Structure of 8a-[3-[5-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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/edf926f0-841c-11ee-a381-67e1fcc10938.jpg "2D Structure of 8a-[3-[5-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 | 99.20% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.79% | 97.36% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.56% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.96% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.53% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.98% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.93% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.48% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.56% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.59% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.53% | 83.57% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.17% | 92.98% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.79% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.36% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.78% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.16% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.77% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.75% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.16% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.94% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.83% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.04% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.45% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.35% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.29% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.62% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.18% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.01% | 97.25% |
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.
| PubChem | 74081266 |
| LOTUS | LTS0264557 |
| wikiData | Q27140327 |