[17-Acetyl-8,14,17-trihydroxy-3-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
| Internal ID | d17b9081-c0c6-4f72-aa97-57b0340b043a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [17-acetyl-8,14,17-trihydroxy-3-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H82O20/c1-27-46(59)37(64-8)23-43(67-27)74-48-30(4)70-45(25-39(48)66-10)75-49-29(3)69-44(24-38(49)65-9)73-47-28(2)68-42(22-36(47)58)71-35-16-17-51(6)33(21-35)15-18-54(62)40(51)26-41(72-50(60)32-11-13-34(57)14-12-32)52(7)53(61,31(5)56)19-20-55(52,54)63/h11-15,27-30,35-49,57-59,61-63H,16-26H2,1-10H3 |
| InChI Key | CEKZROJGGVHAFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H82O20 |
| Molecular Weight | 1063.20 g/mol |
| Exact Mass | 1062.53994500 g/mol |
| Topological Polar Surface Area (TPSA) | 266.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [17-Acetyl-8,14,17-trihydroxy-3-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/df1a21c0-85d7-11ee-9e11-bf8e76a1a2e8.jpg "2D Structure of [17-Acetyl-8,14,17-trihydroxy-3-[4-hydroxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate")
| 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 | 97.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.33% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.83% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.98% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.89% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.52% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.47% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.64% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.41% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.07% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.65% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.36% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.25% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.10% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.07% | 95.93% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.67% | 85.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.52% | 97.31% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.38% | 97.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.94% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.82% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.33% | 91.49% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.39% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.39% | 90.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.86% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.00% | 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.
| Cynanchum wilfordii |
| PubChem | 163074650 |
| LOTUS | LTS0038754 |
| wikiData | Q104955801 |