Neoodorobioside
Internal ID | 54567ea5-e4a9-46e0-a263-8927b3e58e1f |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O |
SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC)O |
InChI | InChI=1S/C36H56O13/c1-17-26(39)30(44-4)31(49-32-29(42)28(41)27(40)24(15-37)48-32)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24-,26+,27-,28+,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1 |
InChI Key | NBMKMJSSZYZNRL-PJYLQJJWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H56O13 |
Molecular Weight | 696.80 g/mol |
Exact Mass | 696.37209184 g/mol |
Topological Polar Surface Area (TPSA) | 194.00 Ų |
XlogP | 1.00 |
There are no found synonyms. |
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 | 98.87% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.50% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.38% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.14% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.00% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.48% | 94.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.70% | 85.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.55% | 95.89% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.41% | 97.36% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.41% | 95.56% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.25% | 92.94% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.69% | 96.77% |
CHEMBL2581 | P07339 | Cathepsin D | 86.25% | 98.95% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.71% | 92.50% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.42% | 96.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.22% | 95.89% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.65% | 97.25% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.38% | 81.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 82.89% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.53% | 89.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 81.29% | 96.43% |
CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.74% | 91.38% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.73% | 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.
Digitalis lanata |
PubChem | 12310329 |
LOTUS | LTS0158350 |
wikiData | Q104391768 |