Methyl 3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-3-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate
| Internal ID | b42311c0-84c3-4034-bf23-b84d569d25da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | methyl 3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-3-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate |
| SMILES (Canonical) | CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C(=O)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)CCC9=CC(=C(C=C9)OC1C(C(C(C(O1)CO)O)O)O)OC)C |
| SMILES (Isomeric) | CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C(=O)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)CCC9=CC(=C(C=C9)OC1C(C(C(C(O1)CO)O)O)O)OC)C |
| InChI | InChI=1S/C64H96O27/c1-59(2)20-21-64(30(23-59)29-12-14-37-61(5)18-17-39(87-56-49(78)45(74)46(75)51(90-56)53(79)82-9)60(3,4)36(61)16-19-62(37,6)63(29,7)24-38(64)68)58(80)91-57-52(50(31(67)27-83-57)89-55-48(77)44(73)42(71)35(26-66)86-55)88-40(69)15-11-28-10-13-32(33(22-28)81-8)84-54-47(76)43(72)41(70)34(25-65)85-54/h10,12-13,22,30-31,34-39,41-52,54-57,65-68,70-78H,11,14-21,23-27H2,1-9H3 |
| InChI Key | LSALTJVHOULETB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C64H96O27 |
| Molecular Weight | 1297.40 g/mol |
| Exact Mass | 1296.61389778 g/mol |
| Topological Polar Surface Area (TPSA) | 416.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of Methyl 3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-3-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ddabeca0-8396-11ee-b736-21e57f7269c2.jpg "2D Structure of Methyl 3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-3-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.73% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.29% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.21% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.46% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.57% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.31% | 96.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.26% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.22% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.16% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.45% | 92.98% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.28% | 94.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.49% | 87.16% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.06% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.17% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.10% | 92.50% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 86.06% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.00% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.81% | 95.50% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.42% | 89.44% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.20% | 85.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.05% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.03% | 97.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.53% | 94.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.44% | 89.05% |
| CHEMBL5028 | O14672 | ADAM10 | 84.18% | 97.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.96% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.41% | 95.83% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.96% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.46% | 89.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.43% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.01% | 96.77% |
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.
| Tragopogon porrifolius |
| PubChem | 14827952 |
| LOTUS | LTS0086056 |
| wikiData | Q105156443 |