[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
Internal ID | e2e8db4d-b62a-41c2-9f50-400eec0344d0 |
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-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1CC2C(CC=C3C2(CCC(C3)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)OC)OC)C)C8(C1(C(CC8)C(=O)C)C)O |
SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O[C@H]4C[C@@H]([C@@H]([C@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)OC)OC)OC)OC)C)[C@@]8([C@]1([C@H](CC8)C(=O)C)C)O |
InChI | InChI=1S/C54H86O17/c1-14-27(2)51(57)68-42-22-37-36(54(58)20-18-35(28(3)55)53(42,54)9)16-15-33-21-34(17-19-52(33,37)8)67-43-24-39(60-11)48(30(5)64-43)70-45-26-41(62-13)50(32(7)66-45)71-46-25-40(61-12)49(31(6)65-46)69-44-23-38(59-10)47(56)29(4)63-44/h14-15,29-32,34-50,56,58H,16-26H2,1-13H3/b27-14+/t29-,30-,31-,32-,34+,35-,36-,37+,38-,39+,40+,41+,42-,43+,44+,45+,46+,47-,48-,49-,50-,52+,53+,54+/m1/s1 |
InChI Key | KQRYTIJIWAGUQB-SIOPYPOUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C54H86O17 |
Molecular Weight | 1007.20 g/mol |
Exact Mass | 1006.58650127 g/mol |
Topological Polar Surface Area (TPSA) | 195.00 Ų |
XlogP | 4.90 |
There are no found synonyms. |
![2D Structure of [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate 2D Structure of [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/09bd94b0-8459-11ee-b2cb-d962033d8ec3.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 | 98.41% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.23% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.19% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.97% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.48% | 95.89% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.39% | 91.07% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.18% | 92.94% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.02% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 85.45% | 95.93% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.89% | 91.19% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.77% | 95.89% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.36% | 96.95% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.13% | 97.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.10% | 99.23% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.37% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 82.02% | 98.95% |
CHEMBL5028 | O14672 | ADAM10 | 81.72% | 97.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.21% | 92.50% |
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.
Hoodia gordonii |
Polyspora chrysandra |
PubChem | 101471015 |
LOTUS | LTS0063464 |
wikiData | Q105144753 |