Achyranthoside B
Internal ID | c3e51573-df9c-4d70-8464-c3a3d8ea6d9c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3R,4aS,5S,8R,8aR)-7-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid |
SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C |
SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[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)OC7[C@@H]([C@@H]8[C@@H]([C@H](O7)C(=O)O)O[C@]([C@H](O8)OCC(=O)O)(C(=O)O)O)O |
InChI | InChI=1S/C47H70O20/c1-41(2)14-16-46(39(59)66-36-30(53)29(52)28(51)23(19-48)62-36)17-15-44(6)21(22(46)18-41)8-9-25-43(5)12-11-26(42(3,4)24(43)10-13-45(25,44)7)63-37-31(54)32-33(34(64-37)35(55)56)67-47(60,38(57)58)40(65-32)61-20-27(49)50/h8,22-26,28-34,36-37,40,48,51-54,60H,9-20H2,1-7H3,(H,49,50)(H,55,56)(H,57,58)/t22-,23+,24-,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37?,40-,43-,44+,45+,46-,47-/m0/s1 |
InChI Key | UOGGJUUNBPSGHY-LZXYOFOPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H70O20 |
Molecular Weight | 955.00 g/mol |
Exact Mass | 954.44604462 g/mol |
Topological Polar Surface Area (TPSA) | 315.00 Ų |
XlogP | 3.10 |
Betavulgaroside I |
158511-55-8 |
beta-D-Glucopyranosiduronic acid,(3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3,4-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl)- |
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 | 98.03% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.23% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.78% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.74% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.73% | 98.95% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.00% | 93.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.55% | 97.36% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.35% | 99.17% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.77% | 92.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.70% | 95.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.62% | 91.19% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.49% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.73% | 86.33% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.73% | 94.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.18% | 89.00% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.51% | 94.08% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.23% | 100.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.96% | 96.21% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.17% | 100.00% |
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.
Basella alba |
Beta vulgaris |
PubChem | 134692504 |
LOTUS | LTS0218932 |
wikiData | Q104403539 |