Methyl 4,5-diacetyloxy-6-[(8a-methoxycarbonyl-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]-3-(3,4,5-triacetyloxyoxan-2-yl)oxyoxane-2-carboxylate
| Internal ID | 741b2e32-0051-40ac-b579-62c7535a7dbb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | methyl 4,5-diacetyloxy-6-[(8a-methoxycarbonyl-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]-3-(3,4,5-triacetyloxyoxan-2-yl)oxyoxane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H78O18/c1-27(54)64-34-26-63-45(42(67-30(4)57)38(34)65-28(2)55)70-39-40(66-29(3)56)43(68-31(5)58)46(71-41(39)44(59)61-13)69-37-18-19-50(10)35(49(37,8)9)17-20-52(12)36(50)16-15-32-33-25-48(6,7)21-23-53(33,47(60)62-14)24-22-51(32,52)11/h15,33-43,45-46H,16-26H2,1-14H3 |
| InChI Key | WGLNCOCAJIWIOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H78O18 |
| Molecular Weight | 1003.20 g/mol |
| Exact Mass | 1002.51881563 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of Methyl 4,5-diacetyloxy-6-[(8a-methoxycarbonyl-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]-3-(3,4,5-triacetyloxyoxan-2-yl)oxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/884f5830-860a-11ee-9a25-d5e7e0bd489a.jpg "2D Structure of Methyl 4,5-diacetyloxy-6-[(8a-methoxycarbonyl-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]-3-(3,4,5-triacetyloxyoxan-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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.33% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.36% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.75% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.29% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.13% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.99% | 95.56% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.91% | 91.65% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.01% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.99% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.92% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.19% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.63% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.85% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.98% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.35% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.84% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.27% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.90% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.47% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163078730 |
| LOTUS | LTS0066025 |
| wikiData | Q105304612 |