Methyl 6-[[8-acetyloxy-7-hydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylate
| Internal ID | c5d90302-1577-4c3d-b791-879f515f9965 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | methyl 6-[[8-acetyloxy-7-hydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)O)OC(=O)C)CO)(C)C)OC(=O)C(=CC)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)O)OC(=O)C)CO)(C)C)OC(=O)C(=CC)C |
| InChI | InChI=1S/C55H84O21/c1-14-25(3)44(64)75-42-43(76-45(65)26(4)15-2)55(24-56)29(22-50(42,6)7)28-16-17-31-51(8)20-19-33(53(10,49(67)69-13)32(51)18-21-52(31,9)54(28,11)40(63)41(55)71-27(5)57)72-48-37(62)38(36(61)39(74-48)46(66)68-12)73-47-35(60)34(59)30(58)23-70-47/h14,16,26,29-43,47-48,56,58-63H,15,17-24H2,1-13H3 |
| InChI Key | LBDGMGWOJBVNFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H84O21 |
| Molecular Weight | 1081.20 g/mol |
| Exact Mass | 1080.55050968 g/mol |
| Topological Polar Surface Area (TPSA) | 310.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of Methyl 6-[[8-acetyloxy-7-hydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4dde0e80-85d5-11ee-9ff9-877ab6750a79.jpg "2D Structure of Methyl 6-[[8-acetyloxy-7-hydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-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 | 99.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.87% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.38% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.07% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.52% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.54% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.41% | 96.61% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 91.38% | 97.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.37% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.18% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.15% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.39% | 94.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.46% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.75% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.40% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.35% | 96.90% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.34% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.28% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.84% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.57% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.30% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.47% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.35% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.13% | 97.29% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.99% | 92.78% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.24% | 95.58% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.93% | 91.65% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.38% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.54% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.47% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.36% | 90.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.13% | 89.50% |
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 | 73157331 |
| LOTUS | LTS0022349 |
| wikiData | Q105149189 |