Clethroidoside C
| Internal ID | 6f3f2068-fa13-405a-895d-90b16dd1180d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,4S,5R,8R,10S,13R,14R,17S,18R)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H86O21/c1-23-32(57)36(61)39(64)43(68-23)74-42-38(63)34(59)25(20-55)70-46(42)71-26-21-66-45(41(35(26)60)73-44-40(65)37(62)33(58)24(19-54)69-44)72-31-11-12-49(6)27(48(31,4)5)9-13-50(7)28(49)10-14-53-29-17-47(2,3)15-16-52(29,22-67-53)30(56)18-51(50,53)8/h23-29,31-46,54-55,57-65H,9-22H2,1-8H3/t23-,24+,25+,26-,27-,28+,29+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51-,52+,53-/m0/s1 |
| InChI Key | SAYPHAZZCBWZNW-TZXNXWDXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H86O21 |
| Molecular Weight | 1059.20 g/mol |
| Exact Mass | 1058.56615975 g/mol |
| Topological Polar Surface Area (TPSA) | 323.00 Ų |
| XlogP | 0.60 |
| CHEBI:69603 |
| CHEMBL1927848 |
| DTXSID301099902 |
| 1335200-66-2 |
| Q27137946 |
| (3beta)-16-oxo-13,28-epoxyoleanan-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranoside |
| 3-O-beta-D-glucopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-3beta-hydroxyolean-16-one |
| Oleanan-16-one, 3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-glucopyranosyl-(1a4)-O-[I(2)-D-glucopyranosyl-(1a2)]-I+/--L-arabinopyranosyl)oxy]-13,28-epoxy-, (3I(2))- |
| 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 | 98.17% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.72% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.83% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.22% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.07% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.07% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.60% | 97.36% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.44% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.98% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.89% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.80% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.23% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.03% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.78% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.65% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.38% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.74% | 95.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.89% | 97.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.16% | 93.04% |
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.
| Lysimachia clethroides |
| PubChem | 56597930 |
| NPASS | NPC184805 |
| ChEMBL | CHEMBL1927848 |
| LOTUS | LTS0066577 |
| wikiData | Q27137946 |