Methyl 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[[10-(3,7-dimethylocta-2,6-dienoyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
| Internal ID | bfae3b1b-7321-4d37-a53a-839ee5837973 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | methyl 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[[10-(3,7-dimethylocta-2,6-dienoyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C63H100O23/c1-14-31(5)53(76)86-52-51(82-39(67)24-30(4)17-15-16-29(2)3)58(6,7)25-33-32-18-19-37-60(10)22-21-38(59(8,9)36(60)20-23-61(37,11)62(32,12)49(74)50(75)63(33,52)28-66)81-57-47(84-56-44(72)42(70)40(68)34(26-64)79-56)45(73)46(48(85-57)54(77)78-13)83-55-43(71)41(69)35(27-65)80-55/h16,18,24,31,33-38,40-52,55-57,64-66,68-75H,14-15,17,19-23,25-28H2,1-13H3 |
| InChI Key | UIXOAAHDLBYLIC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C63H100O23 |
| Molecular Weight | 1225.50 g/mol |
| Exact Mass | 1224.66553943 g/mol |
| Topological Polar Surface Area (TPSA) | 357.00 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of Methyl 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[[10-(3,7-dimethylocta-2,6-dienoyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/56870b20-862d-11ee-b368-a75f0ce7f1f4.jpg "2D Structure of Methyl 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[[10-(3,7-dimethylocta-2,6-dienoyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.28% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.93% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.34% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.79% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.44% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 91.09% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.00% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.09% | 91.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.88% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.85% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.69% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.44% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.82% | 96.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.72% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.46% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.71% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.59% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.42% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.08% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.56% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.42% | 92.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.31% | 97.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.14% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.82% | 98.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.03% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.63% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.19% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.18% | 96.90% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.83% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.28% | 94.75% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.13% | 82.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.01% | 95.71% |
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.
| Symplocos paniculata |
| PubChem | 72784620 |
| LOTUS | LTS0073093 |
| wikiData | Q105273674 |