[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
Internal ID | e7d3f614-e9cf-4dd6-99ab-c97dc77d7872 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC(CC5OC)OC6C(OC(CC6OC)OC7CCC8(C9CC(C1(C(C9CC=C8C7)(CCC1(C(=O)C)O)O)C)OC(=O)C)C)C)C)C)C)C)OC)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4[C@@H](O[C@H](C[C@H]4OC)O[C@H]5[C@@H](O[C@H](C[C@H]5OC)O[C@@H]6[C@H](O[C@H](C[C@@H]6OC)O[C@H]7CC[C@@]8([C@H]9C[C@H]([C@]1([C@@]([C@@H]9CC=C8C7)(CC[C@]1(C(=O)C)O)O)C)OC(=O)C)C)C)C)C)C)C)OC)O |
InChI | InChI=1S/C64H104O24/c1-30-55(68)43(71-11)25-51(76-30)84-56-31(2)77-49(24-42(56)67)85-57-33(4)79-52(27-45(57)73-13)87-59-35(6)81-54(29-47(59)75-15)88-60-34(5)80-53(28-46(60)74-14)86-58-32(3)78-50(26-44(58)72-12)83-39-18-19-61(9)38(22-39)16-17-40-41(61)23-48(82-37(8)66)62(10)63(69,36(7)65)20-21-64(40,62)70/h16,30-35,39-60,67-70H,17-29H2,1-15H3/t30-,31+,32+,33+,34-,35-,39-,40+,41-,42-,43+,44-,45-,46+,47+,48+,49-,50-,51-,52-,53-,54-,55-,56+,57+,58+,59-,60-,61-,62+,63+,64-/m0/s1 |
InChI Key | NGBYNFODEMEVDO-VEUWDPGSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C64H104O24 |
Molecular Weight | 1257.50 g/mol |
Exact Mass | 1256.69175418 g/mol |
Topological Polar Surface Area (TPSA) | 281.00 Ų |
XlogP | 3.20 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.28% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.53% | 85.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.97% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.70% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.23% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.14% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.95% | 94.45% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.91% | 91.07% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.75% | 86.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.00% | 91.19% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.14% | 95.89% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.94% | 97.14% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.39% | 92.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.35% | 92.62% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.62% | 92.94% |
CHEMBL5028 | O14672 | ADAM10 | 81.67% | 97.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.64% | 94.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.62% | 97.25% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.28% | 99.23% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.25% | 83.82% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.11% | 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.
Carthamus tinctorius |
PubChem | 163191889 |
LOTUS | LTS0190141 |
wikiData | Q105300830 |