2-[5-Hydroxy-2-[(8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | e3cff48c-de8d-4704-aba3-6a57f0cddf32 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[5-hydroxy-2-[(8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H76O15/c1-41(2)15-16-43(5)23(17-41)22-9-10-28-44(6)13-12-30(42(3,4)27(44)11-14-45(28,7)46(22,8)18-29(43)50)59-40-37(61-39-35(55)33(53)32(52)26(19-47)58-39)36(25(49)21-57-40)60-38-34(54)31(51)24(48)20-56-38/h9,23-40,47-55H,10-21H2,1-8H3 |
| InChI Key | OHNDWYDTYQVTSN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H76O15 |
| Molecular Weight | 869.10 g/mol |
| Exact Mass | 868.51842171 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of 2-[5-Hydroxy-2-[(8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b16f32a0-85fd-11ee-b4d5-935f37a75c46.jpg "2D Structure of 2-[5-Hydroxy-2-[(8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 95.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.54% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.79% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.69% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.05% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.53% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.55% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.15% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.11% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.52% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.85% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.83% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.55% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.21% | 92.62% |
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.
| There are no matching plants. |
| PubChem | 73802028 |
| LOTUS | LTS0046427 |
| wikiData | Q105192159 |