1-[8,12,14-trihydroxy-3-[5-[5-[4-hydroxy-5-(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-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Internal ID | c7c702c8-d8d1-4eae-b12d-ae060de6370e |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | 1-[8,12,14-trihydroxy-3-[5-[5-[4-hydroxy-5-(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-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)O)C)C)C)C)OC)O |
SMILES (Isomeric) | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)O)C)C)C)C)OC)O |
InChI | InChI=1S/C48H78O17/c1-23(49)30-13-16-48(54)46(30,7)36(51)22-35-45(6)14-12-29(17-28(45)11-15-47(35,48)53)62-38-20-33(56-9)44(26(4)60-38)65-40-21-34(57-10)43(27(5)61-40)64-37-18-31(50)42(25(3)59-37)63-39-19-32(55-8)41(52)24(2)58-39/h11,24-27,29-44,50-54H,12-22H2,1-10H3 |
InChI Key | OGRJAJSHHHYREO-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H78O17 |
Molecular Weight | 927.10 g/mol |
Exact Mass | 926.52390102 g/mol |
Topological Polar Surface Area (TPSA) | 220.00 Ų |
XlogP | 1.50 |
There are no found synonyms. |
![2D Structure of 1-[8,12,14-trihydroxy-3-[5-[5-[4-hydroxy-5-(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-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 2D Structure of 1-[8,12,14-trihydroxy-3-[5-[5-[4-hydroxy-5-(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-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/ee3c4ae0-8648-11ee-ba6f-536c65852628.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 | 97.34% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.27% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.64% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.37% | 89.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.48% | 92.94% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.21% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 87.96% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.05% | 97.09% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.68% | 91.07% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.43% | 97.25% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.30% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.04% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.86% | 95.56% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.51% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.34% | 94.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.33% | 92.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.27% | 99.23% |
CHEMBL5028 | O14672 | ADAM10 | 81.95% | 97.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.03% | 95.93% |
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 |
PubChem | 162945717 |
LOTUS | LTS0084475 |
wikiData | Q105191793 |