[4-Acetyloxy-5-(acetyloxymethyl)-3-hydroxyoxolan-2-yl] 5-[3-[3,4-dihydroxy-5-(3-hydroxybutanoyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 7cea960b-5e28-4426-b132-495eded240cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [4-acetyloxy-5-(acetyloxymethyl)-3-hydroxyoxolan-2-yl] 5-[3-[3,4-dihydroxy-5-(3-hydroxybutanoyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC(CC(=O)OCC1C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(=CCC5C4(CCC6C5(CC(C(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C8C3(CCC(C8)(C)C)C(=O)OC9C(C(C(O9)COC(=O)C)OC(=O)C)O)C)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC(CC(=O)OCC1C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(=CCC5C4(CCC6C5(CC(C(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C8C3(CCC(C8)(C)C)C(=O)OC9C(C(C(O9)COC(=O)C)OC(=O)C)O)C)CO)O)O)O)O)O |
| InChI | InChI=1S/C60H94O28/c1-25(64)16-38(68)79-22-33-41(71)44(74)50(83-33)86-48-43(73)40(70)32(21-62)82-53(48)85-37-19-59(9)28(29-17-55(4,5)14-15-60(29,37)54(77)88-52-46(76)47(80-27(3)66)34(84-52)23-78-26(2)65)10-11-36-56(6)18-30(67)49(57(7,24-63)35(56)12-13-58(36,59)8)87-51-45(75)42(72)39(69)31(20-61)81-51/h10,25,29-37,39-53,61-64,67,69-76H,11-24H2,1-9H3 |
| InChI Key | AVPQAOYAHWIGAO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H94O28 |
| Molecular Weight | 1263.40 g/mol |
| Exact Mass | 1262.59316234 g/mol |
| Topological Polar Surface Area (TPSA) | 433.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of [4-Acetyloxy-5-(acetyloxymethyl)-3-hydroxyoxolan-2-yl] 5-[3-[3,4-dihydroxy-5-(3-hydroxybutanoyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/de07f440-87e7-11ee-bba7-796d28c1fb46.jpg "2D Structure of [4-Acetyloxy-5-(acetyloxymethyl)-3-hydroxyoxolan-2-yl] 5-[3-[3,4-dihydroxy-5-(3-hydroxybutanoyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.85% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.61% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.80% | 96.61% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.37% | 97.36% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.68% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.97% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.77% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.99% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.90% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.04% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.96% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.79% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.64% | 94.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.37% | 82.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.98% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.81% | 92.50% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.73% | 91.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.61% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.54% | 95.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.52% | 91.07% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.25% | 97.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.89% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.25% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.59% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.10% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.64% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.61% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.50% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.23% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.05% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.85% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 163021846 |
| LOTUS | LTS0070067 |
| wikiData | Q104919705 |