[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-2,10-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Internal ID | 0eb51123-ae34-420e-bae0-0a8478b5b3c0 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-2,10-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)O)C)(C)O)O)O)O)CO)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@@](C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O)C)(C)O)O)O)O)CO)O)O)O |
InChI | InChI=1S/C47H76O19/c1-21-29(51)31(53)34(56)39(62-21)65-37-24(18-48)63-38(36(58)33(37)55)61-19-25-30(52)32(54)35(57)40(64-25)66-41(59)47-15-13-42(2,60)17-23(47)22-7-8-27-43(3)11-10-28(50)44(4,20-49)26(43)9-12-46(27,6)45(22,5)14-16-47/h7,21,23-40,48-58,60H,8-20H2,1-6H3/t21-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,42+,43-,44-,45+,46+,47-/m0/s1 |
InChI Key | LZTJOTPKQYCXHR-VPBDZAIUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H76O19 |
Molecular Weight | 945.10 g/mol |
Exact Mass | 944.49808019 g/mol |
Topological Polar Surface Area (TPSA) | 315.00 Ų |
XlogP | -0.80 |
There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-2,10-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-2,10-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/62af6030-8103-11ee-8ff8-f309af807bea.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.77% | 97.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.47% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.05% | 94.45% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.51% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.31% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.05% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.57% | 86.33% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.22% | 95.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.37% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.18% | 95.93% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.34% | 96.77% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.68% | 96.90% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.53% | 95.89% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.72% | 94.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.59% | 92.50% |
CHEMBL2581 | P07339 | Cathepsin D | 80.58% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.49% | 97.25% |
CHEMBL5028 | O14672 | ADAM10 | 80.11% | 97.50% |
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.
Eleutherococcus nodiflorus |
PubChem | 101938015 |
LOTUS | LTS0080584 |
wikiData | Q105160116 |