ajugaside A
Internal ID | f0c89730-da0d-41a5-8517-3e3317f049a9 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1S,4aS,10aR)-5-hydroxy-7-(1-hydroxypropan-2-yl)-1,4a-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC(CO)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)COC4C(C(C(C(O4)CO)O)O)O)C)O)OC5C(C(C(C(O5)CO)O)O)O |
SMILES (Isomeric) | CC(CO)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
InChI | InChI=1S/C32H50O14/c1-14(10-33)16-9-15-5-6-19-31(2,13-43-29-26(41)24(39)21(36)17(11-34)44-29)7-4-8-32(19,3)20(15)23(38)28(16)46-30-27(42)25(40)22(37)18(12-35)45-30/h9,14,17-19,21-22,24-27,29-30,33-42H,4-8,10-13H2,1-3H3/t14?,17-,18-,19+,21-,22-,24+,25+,26-,27-,29-,30+,31-,32+/m1/s1 |
InChI Key | AKJKBBDQAFRAJQ-BVTVIDMQSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C32H50O14 |
Molecular Weight | 658.70 g/mol |
Exact Mass | 658.32005626 g/mol |
Topological Polar Surface Area (TPSA) | 239.00 Ų |
XlogP | 0.30 |
CHEMBL501422 |
AKJKBBDQAFRAJQ-BVTVIDMQSA- |
InChI=1/C32H50O14/c1-14(10-33)16-9-15-5-6-19-31(2,13-43-29-26(41)24(39)21(36)17(11-34)44-29)7-4-8-32(19,3)20(15)23(38)28(16)46-30-27(42)25(40)22(37)18(12-35)45-30/h9,14,17-19,21-22,24-27,29-30,33-42H,4-8,10-13H2,1-3H3/t14?,17-,18-,19+,21-,22-,24+,25+,26-, |
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 | 99.50% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 96.71% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.09% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.00% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.92% | 95.89% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.55% | 97.25% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.64% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.74% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.12% | 100.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.63% | 96.21% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.23% | 95.56% |
CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 86.20% | 97.88% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.07% | 94.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.19% | 92.62% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.18% | 93.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.99% | 86.33% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.22% | 89.05% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.10% | 95.50% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.59% | 94.73% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.54% | 90.71% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.69% | 95.38% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.13% | 92.94% |
CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.82% | 99.18% |
CHEMBL237 | P41145 | Kappa opioid receptor | 81.37% | 98.10% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.52% | 94.75% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.32% | 95.83% |
CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.22% | 93.33% |
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.
Ajuga decumbens |
Clerodendrum bungei |
Schnabelia tetradonta |
PubChem | 10770608 |
LOTUS | LTS0205204 |
wikiData | Q104401388 |