[3-Acetyloxy-10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate
| Internal ID | 8582c9fc-87c3-4fbe-ac09-48daecb0c99a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [3-acetyloxy-10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H82O21/c1-22(53)67-21-51-25(16-46(3,4)42(41(51)64)68-23(2)54)24-10-11-30-48(7)14-13-32(47(5,6)29(48)12-15-49(30,8)50(24,9)17-31(51)56)71-45-40(72-44-39(63)36(60)34(58)27(18-52)69-44)37(61)35(59)28(70-45)20-66-43-38(62)33(57)26(55)19-65-43/h10,25-45,52,55-64H,11-21H2,1-9H3 |
| InChI Key | FOVMSSYOMJBWOG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H82O21 |
| Molecular Weight | 1031.20 g/mol |
| Exact Mass | 1030.53485962 g/mol |
| Topological Polar Surface Area (TPSA) | 331.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8b75cf40-860e-11ee-b3d9-0beb79096eab.jpg "2D Structure of [3-Acetyloxy-10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate")
| 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 | 98.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.55% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.42% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.66% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.13% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.73% | 96.21% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.06% | 91.65% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.02% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.90% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.19% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.92% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 86.57% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.35% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.75% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.40% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.39% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.25% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.22% | 97.36% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.92% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.05% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.55% | 96.90% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.12% | 97.79% |
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.
| Hydrocotyle sibthorpioides |
| PubChem | 74338551 |
| LOTUS | LTS0106060 |
| wikiData | Q104998981 |