[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 8697bc9c-de16-4812-9784-0cae7e151a2c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)(C)C)CO)O)OC1C(C(CO1)(CO)O)O)O)O)OC1C(C(C(CO1)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)(C)C)CO)O)OC1C(C(CO1)(CO)O)O)O)O)OC1C(C(C(CO1)O)O)O |
| InChI | InChI=1S/C64H102O32/c1-25-45(91-51-42(79)35(72)29(71)21-85-51)41(78)44(81)52(87-25)94-48-46(92-56-49(82)64(84,23-69)24-86-56)38(75)32(20-67)90-55(48)96-57(83)63-14-12-58(2,3)16-27(63)26-8-9-34-59(4)17-28(70)50(60(5,22-68)33(59)10-11-62(34,7)61(26,6)13-15-63)95-54-47(40(77)37(74)31(19-66)89-54)93-53-43(80)39(76)36(73)30(18-65)88-53/h8,22,25,27-56,65-67,69-82,84H,9-21,23-24H2,1-7H3 |
| InChI Key | XWQHOMBGYWNDCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C64H102O32 |
| Molecular Weight | 1383.50 g/mol |
| Exact Mass | 1382.6354211 g/mol |
| Topological Polar Surface Area (TPSA) | 509.00 Ų |
| XlogP | -3.70 |
| There are no found synonyms. |
![2D Structure of [4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bd245890-8631-11ee-bced-3b2ce3938d97.jpg "2D Structure of [4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate")
| 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 | 99.30% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.38% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.95% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.16% | 95.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 94.72% | 92.98% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.51% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.43% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.04% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 93.67% | 91.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.84% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.33% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.95% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.00% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.72% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.20% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.78% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.06% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.96% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.44% | 94.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.19% | 92.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.24% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.14% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.43% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.23% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.22% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.00% | 95.89% |
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 | 85099470 |
| LOTUS | LTS0123500 |
| wikiData | Q105343721 |