[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
Internal ID | c2f7ec3c-5aaa-48cb-99e1-c08b1a96f9ad |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3CCC4(C5CC(C6(C(CCC6(C5(CC=C4C3)O)O)C(=O)C)C)OC(=O)C)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)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]2OC)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@H](CC[C@@]6([C@@]5(CC=C4C3)O)O)C(=O)C)C)OC(=O)C)C)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O |
InChI | InChI=1S/C55H88O23/c1-24(57)32-13-16-55(65)53(32,8)39(72-29(6)58)22-38-52(7)14-12-31(17-30(52)11-15-54(38,55)64)73-42-20-35(66-9)49(27(4)70-42)77-41-19-34(60)47(25(2)69-41)75-40-18-33(59)48(26(3)68-40)76-43-21-36(67-10)50(28(5)71-43)78-51-46(63)45(62)44(61)37(23-56)74-51/h11,25-28,31-51,56,59-65H,12-23H2,1-10H3/t25-,26-,27-,28-,31+,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,51+,52+,53+,54+,55-/m1/s1 |
InChI Key | XJRYNFZORKISAV-MRHYGIKZSA-N |
Popularity | 0 references in papers |
Molecular Formula | C55H88O23 |
Molecular Weight | 1117.30 g/mol |
Exact Mass | 1116.57163905 g/mol |
Topological Polar Surface Area (TPSA) | 316.00 Ų |
XlogP | 0.00 |
There are no found synonyms. |
![2D Structure of [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate 2D Structure of [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7feec420-855e-11ee-9232-e723e9283a13.jpg)
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 | 98.92% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.25% | 85.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.98% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.81% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.58% | 92.94% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.55% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.88% | 94.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.29% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 85.80% | 97.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.68% | 92.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.95% | 95.93% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.87% | 96.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.47% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.44% | 94.45% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.12% | 97.79% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.11% | 94.33% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.70% | 97.25% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.35% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.89% | 92.62% |
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.
Asclepias incarnata |
Phyllolobium chinense |
PubChem | 101024591 |
LOTUS | LTS0116490 |
wikiData | Q105215072 |