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-[5,6-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | 6f30f8e9-49e8-4c84-829b-1c9143fb2e1f |
| 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-[5,6-dihydroxy-3-(3,4,5-trihydroxyoxan-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(CC(C(O7)O)O)OC8C(C(C(CO8)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(CC(C(O7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O |
| InChI | InChI=1S/C61H92O28/c1-11-25(2)50(77)88-48-47(74)61(24-80-26(3)64)29(19-56(48,5)6)28-12-13-35-57(7)16-15-36(58(8,23-63)34(57)14-17-59(35,9)60(28,10)20-37(61)81-27(4)65)84-55-46(87-54-42(72)40(70)39(69)33(21-62)83-54)44(43(73)45(86-55)49(75)76)85-52-32(18-30(66)51(78)89-52)82-53-41(71)38(68)31(67)22-79-53/h11-12,23,29-48,51-55,62,66-74,78H,13-22,24H2,1-10H3,(H,75,76) |
| InChI Key | OCHDBPCIRMFWOG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H92O28 |
| Molecular Weight | 1273.40 g/mol |
| Exact Mass | 1272.57751227 g/mol |
| Topological Polar Surface Area (TPSA) | 430.00 Ų |
| XlogP | 0.10 |
| 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-[5,6-dihydroxy-3-(3,4,5-trihydroxyoxan-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/2023/11/7fcf1b30-8829-11ee-a45a-95d8dbc331c1.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-[5,6-dihydroxy-3-(3,4,5-trihydroxyoxan-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 | 98.50% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.43% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.26% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.83% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.22% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.94% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.22% | 91.65% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.05% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.66% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.23% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.44% | 94.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.75% | 95.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.53% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.68% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 84.67% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.46% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.25% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.02% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.65% | 92.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.53% | 94.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.85% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.04% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.87% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.63% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.71% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.61% | 96.90% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.28% | 97.36% |
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 | 162999113 |
| LOTUS | LTS0089790 |
| wikiData | Q105189368 |