alpha-Chaconine
Internal ID | 576addd9-40f3-4b5d-b32e-5bf7f7aabfa9 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C |
SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C |
InChI | InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1 |
InChI Key | TYNQWWGVEGFKRU-AJDPQWBVSA-N |
Popularity | 127 references in papers |
Molecular Formula | C45H73NO14 |
Molecular Weight | 852.10 g/mol |
Exact Mass | 851.50310600 g/mol |
Topological Polar Surface Area (TPSA) | 221.00 Ų |
XlogP | 1.80 |
Chaconine |
20562-03-2 |
5QOL0LIM81 |
alpha-?Chaconine |
.alpha.-Chaconine |
UNII-5QOL0LIM81 |
CCRIS 6509 |
alpha -Chaconine |
??-?Chaconine |
BRN 0077396 |
There are more than 10 synonyms. If you wish to see them all click here. |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.16% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.47% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.28% | 95.93% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 96.73% | 89.05% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.76% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.22% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.97% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 91.62% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.43% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.86% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.95% | 95.89% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 88.91% | 98.46% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.58% | 95.89% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.34% | 97.36% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.95% | 94.00% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.52% | 95.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.48% | 92.50% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.45% | 96.90% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.80% | 94.45% |
CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.52% | 94.50% |
CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.47% | 86.00% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.28% | 97.50% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.07% | 100.00% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.85% | 92.86% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.28% | 92.94% |
CHEMBL1871 | P10275 | Androgen Receptor | 80.21% | 96.43% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.05% | 95.56% |
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.
Solanum chacoense |
Solanum juzepczukii |
Solanum tuberosum |
PubChem | 442971 |
LOTUS | LTS0198191 |
wikiData | Q2947331 |