6-[[8a-Carboxy-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | 2a5686cd-832b-4647-8037-e223dfd3b12b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 6-[[8a-carboxy-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H66O16/c1-37(2)11-13-42(36(53)54)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)58-35-29(50)30(28(49)31(57-35)33(51)52)56-34-27(48)26(47)25(46)22(17-43)55-34/h7,20-32,34-35,43-50H,8-18H2,1-6H3,(H,51,52)(H,53,54) |
| InChI Key | IKELIKIYBOATQL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H66O16 |
| Molecular Weight | 827.00 g/mol |
| Exact Mass | 826.43508601 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 6-[[8a-Carboxy-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b9dff760-864b-11ee-83fb-5d530ae5425a.jpg "2D Structure of 6-[[8a-Carboxy-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.34% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.62% | 97.36% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.85% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.56% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.65% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.90% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.21% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.30% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.82% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.39% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.05% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.55% | 95.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.23% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.58% | 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.
To see more specific details click the taxa you are interested in.
| Caryocar glabrum |
| PubChem | 75071977 |
| LOTUS | LTS0075199 |
| wikiData | Q105114329 |