[17-acetyl-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
Internal ID | 763d06e0-f0ae-44fe-a5ca-18a7132caf7d |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [17-acetyl-8,14-dihydroxy-3-[5-[5-[5-(5-hydroxy-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-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate |
SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C9=CN=CC=C9)C)C)C)C)OC)O |
SMILES (Isomeric) | CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C9=CN=CC=C9)C)C)C)C)OC)O |
InChI | InChI=1S/C55H83NO18/c1-28(57)36-16-19-55(61)53(36,7)42(71-51(59)33-13-12-20-56-27-33)26-41-52(6)17-15-35(21-34(52)14-18-54(41,55)60)70-43-23-38(63-9)48(30(3)67-43)73-45-25-40(65-11)50(32(5)69-45)74-46-24-39(64-10)49(31(4)68-46)72-44-22-37(62-8)47(58)29(2)66-44/h12-14,20,27,29-32,35-50,58,60-61H,15-19,21-26H2,1-11H3 |
InChI Key | FKAUVIFTTGMCST-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C55H83NO18 |
Molecular Weight | 1046.20 g/mol |
Exact Mass | 1045.56101480 g/mol |
Topological Polar Surface Area (TPSA) | 228.00 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 | 97.85% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.50% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 94.13% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 94.08% | 97.79% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.41% | 100.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.26% | 91.07% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.21% | 99.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.20% | 89.00% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.15% | 91.11% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.98% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.44% | 94.00% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.65% | 97.53% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.25% | 95.93% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 88.17% | 98.59% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.00% | 97.33% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.90% | 100.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 87.34% | 90.00% |
CHEMBL5028 | O14672 | ADAM10 | 87.00% | 97.50% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 86.90% | 91.49% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.64% | 92.94% |
CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.92% | 96.39% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.87% | 85.14% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.40% | 83.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.37% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.97% | 97.09% |
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 syriaca |
Orthosia guilleminiana |
PubChem | 74429417 |
LOTUS | LTS0080221 |
wikiData | Q104996454 |