6-[[8-Acetyloxy-8a-(acetyloxymethyl)-4-formyl-9-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | cef1e545-9eed-442d-baa9-042d235fa78f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 6-[[8-acetyloxy-8a-(acetyloxymethyl)-4-formyl-9-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O |
| InChI | InChI=1S/C62H94O29/c1-11-25(2)52(80)91-50-49(77)62(24-82-26(3)66)29(18-57(50,5)6)28-12-13-34-58(7)16-15-35(59(8,23-65)33(58)14-17-60(34,9)61(28,10)19-36(62)83-27(4)67)86-56-48(90-54-43(75)41(73)39(71)32(21-64)85-54)45(44(76)46(88-56)51(78)79)87-55-47(37(69)30(68)22-81-55)89-53-42(74)40(72)38(70)31(20-63)84-53/h11-12,23,29-50,53-56,63-64,68-77H,13-22,24H2,1-10H3,(H,78,79) |
| InChI Key | NINQMJHGKVGBEL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H94O29 |
| Molecular Weight | 1303.40 g/mol |
| Exact Mass | 1302.58807696 g/mol |
| Topological Polar Surface Area (TPSA) | 450.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of 6-[[8-Acetyloxy-8a-(acetyloxymethyl)-4-formyl-9-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/241c9470-85fe-11ee-8bf4-11bb87f46392.jpg "2D Structure of 6-[[8-Acetyloxy-8a-(acetyloxymethyl)-4-formyl-9-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.08% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.05% | 93.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 91.91% | 91.65% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.84% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.62% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.98% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.58% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.88% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.75% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.15% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.92% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.74% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.70% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.84% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.53% | 97.36% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.25% | 91.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.97% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.62% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.53% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.49% | 89.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.59% | 89.44% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.86% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.51% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.43% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.03% | 99.17% |
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.
| Camellia sinensis |
| PubChem | 162867747 |
| LOTUS | LTS0124374 |
| wikiData | Q105179907 |