8a-[3-[5-[3,4-Dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-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 | e7855486-5893-41d7-aabf-a931edb0f98f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 8a-[3-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-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)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC9=CC=C(C=C9)OC)O)O)O)OC1C(C(C(CO1)OC1C(C(C(CO1)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC9=CC=C(C=C9)OC)O)O)O)OC1C(C(C(CO1)OC1C(C(C(CO1)O)O)O)O)O |
| InChI | InChI=1S/C68H100O30/c1-29-52(95-57-48(80)44(76)38(27-89-57)93-56-47(79)42(74)36(72)26-88-56)46(78)50(82)58(90-29)96-54-51(83)53(94-41(73)16-11-31-9-12-32(87-8)13-10-31)30(2)91-60(54)98-62(86)67-20-19-63(3,4)23-34(67)33-14-15-39-64(5)24-35(71)55(97-59-49(81)45(77)43(75)37(25-69)92-59)66(7,61(84)85)40(64)17-18-65(39,6)68(33,28-70)22-21-67/h9-14,16,29-30,34-40,42-60,69-72,74-83H,15,17-28H2,1-8H3,(H,84,85) |
| InChI Key | MZFBAUGRTNOBAQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H100O30 |
| Molecular Weight | 1397.50 g/mol |
| Exact Mass | 1396.62994177 g/mol |
| Topological Polar Surface Area (TPSA) | 465.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of 8a-[3-[5-[3,4-Dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-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/2023/11/7f822b20-8541-11ee-bd53-45a15477090f.jpg "2D Structure of 8a-[3-[5-[3,4-Dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-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 | 99.87% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.74% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.83% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.01% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.94% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.84% | 97.36% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.52% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.23% | 94.45% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.33% | 92.98% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.40% | 91.07% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.98% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.87% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.63% | 97.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.58% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.10% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.63% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.29% | 92.62% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.27% | 97.53% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.73% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.31% | 93.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.99% | 97.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.09% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.08% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.60% | 100.00% |
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 ruwenzoriensis |
| PubChem | 162991618 |
| LOTUS | LTS0052731 |
| wikiData | Q105175424 |