8a-O-[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-dihydroxyoxan-2-yl] 4-O-methyl 8-hydroxy-4-(hydroxymethyl)-2-methoxy-6a,6b,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-4,8a-dicarboxylate
| Internal ID | cc10e911-a4bf-4f10-9dfe-9176b5434cc0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 8a-O-[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-dihydroxyoxan-2-yl] 4-O-methyl 8-hydroxy-4-(hydroxymethyl)-2-methoxy-6a,6b,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-4,8a-dicarboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)C(=O)OC)OC8C(C(C(C(O8)CO)O)O)O)OC)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)C(=O)OC)OC8C(C(C(C(O8)CO)O)O)O)OC)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O |
| InChI | InChI=1S/C59H94O29/c1-24-41(84-46-40(72)42(28(64)20-79-46)85-50-44(73)57(76,21-61)23-81-50)37(69)39(71)47(82-24)86-43-34(66)27(63)19-80-49(43)88-52(75)58-14-13-53(2,3)15-26(58)25-9-10-31-54(4)16-29(77-7)45(87-48-38(70)36(68)35(67)30(18-60)83-48)59(22-62,51(74)78-8)32(54)11-12-55(31,5)56(25,6)17-33(58)65/h9,24,26-50,60-73,76H,10-23H2,1-8H3 |
| InChI Key | PASIPMWXPSWNQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H94O29 |
| Molecular Weight | 1267.40 g/mol |
| Exact Mass | 1266.58807696 g/mol |
| Topological Polar Surface Area (TPSA) | 448.00 Ų |
| XlogP | -2.90 |
| There are no found synonyms. |
![2D Structure of 8a-O-[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-dihydroxyoxan-2-yl] 4-O-methyl 8-hydroxy-4-(hydroxymethyl)-2-methoxy-6a,6b,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-4,8a-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/36dc2360-86f6-11ee-9e45-bd9c48791cf0.jpg "2D Structure of 8a-O-[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-dihydroxyoxan-2-yl] 4-O-methyl 8-hydroxy-4-(hydroxymethyl)-2-methoxy-6a,6b,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-4,8a-dicarboxylate")
| 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 | 99.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.77% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.84% | 97.36% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.53% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 91.54% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.51% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.02% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.02% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.80% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.31% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.65% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.16% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 87.44% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.33% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.13% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.11% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.48% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.24% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.50% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.26% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.01% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.55% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.40% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.84% | 86.92% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.26% | 95.52% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.08% | 89.44% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.01% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.88% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.77% | 89.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.27% | 92.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.88% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.27% | 94.73% |
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.
| Platycodon grandiflorus |
| PubChem | 73157216 |
| LOTUS | LTS0072298 |
| wikiData | Q105204704 |