Elatoside F
Internal ID | 8eede185-56f7-4983-b429-be84135239b1 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C |
SMILES (Isomeric) | C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O |
InChI | InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-43/h8,24-45,53-64H,9-22H2,1-7H3/t24-,25-,26+,27-,28-,29?,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,43-,44+,45+,49+,50-,51-,52+/m1/s1 |
InChI Key | MLIQJRVPWRKGIO-BIRDKCKZSA-N |
Popularity | 2 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 | 1.00 |
Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-alpha-L-arabinopyranosyl)oxy)-, beta-D-glucopyranosyl ester, (3beta)- |
Oleanolic acid 3-O-(xylopyranosyl(1-2))(glucopyranosyl(1-3))arabinopyranoside, 28-O-glucopyranosyl ester |
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 | 97.75% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.99% | 95.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.23% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.07% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 90.12% | 98.95% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.66% | 96.77% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.53% | 95.56% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.66% | 92.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.84% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.11% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.58% | 95.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.36% | 94.33% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.54% | 83.57% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.77% | 95.93% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.42% | 99.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
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.
Aralia chinensis |
Aralia decaisneana |
Aralia elata |
PubChem | 3083391 |
LOTUS | LTS0188580 |
wikiData | Q105166696 |