[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | dee6dcd4-4396-42cc-af8f-389a2eea4d83 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H84O21/c1-22-11-16-52(46(64)73-45-40(72-44-39(63)35(59)31(55)23(2)69-44)36(60)34(58)27(70-45)21-68-42-37(61)32(56)25(53)19-66-42)18-17-49(6)24(41(52)51(22,8)65)9-10-29-48(5)14-13-30(47(3,4)28(48)12-15-50(29,49)7)71-43-38(62)33(57)26(54)20-67-43/h9,22-23,25-45,53-63,65H,10-21H2,1-8H3 |
| InChI Key | MKVWFPGHWAHUHX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H84O21 |
| Molecular Weight | 1045.20 g/mol |
| Exact Mass | 1044.55050968 g/mol |
| Topological Polar Surface Area (TPSA) | 334.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c21cb990-85ee-11ee-9d5f-37572ca19b1c.jpg "2D Structure of [4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.72% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.39% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.86% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.10% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.23% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.06% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.58% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.85% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.38% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.82% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.75% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.60% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.90% | 96.90% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.73% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.39% | 94.00% |
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.
| Ilex crenata |
| PubChem | 162898091 |
| LOTUS | LTS0221805 |
| wikiData | Q105166260 |