[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | 64458800-e026-4c95-8b95-365ba4cc63ab |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O |
SMILES (Isomeric) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O |
InChI | InChI=1S/C47H76O18/c1-21-10-15-47(41(58)65-40-34(56)32(54)30(52)25(19-49)62-40)17-16-44(5)22(37(47)46(21,7)59)8-9-27-43(4)13-12-28(42(2,3)26(43)11-14-45(27,44)6)63-38-35(57)36(23(50)20-60-38)64-39-33(55)31(53)29(51)24(18-48)61-39/h8,21,23-40,48-57,59H,9-20H2,1-7H3 |
InChI Key | RJERVICEUNVSDW-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H76O18 |
Molecular Weight | 929.10 g/mol |
Exact Mass | 928.50316557 g/mol |
Topological Polar Surface Area (TPSA) | 295.00 Ų |
XlogP | 1.00 |
There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/373b4d00-840c-11ee-bb05-afd11bee377e.jpg)
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.24% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.46% | 95.93% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.00% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.00% | 97.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.24% | 96.77% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.06% | 92.50% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.83% | 97.36% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.42% | 86.33% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.87% | 95.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.73% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.61% | 89.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.10% | 91.24% |
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 buxifolia |
Ilex crenata |
Ilex kaushue |
Rosenbergiodendron formosum |
PubChem | 73817349 |
LOTUS | LTS0199556 |
wikiData | Q105237416 |