[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,10R,13S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
| Internal ID | b8284566-c821-448f-b15e-bdbf1d1fe79f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,10R,13S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate |
| SMILES (Canonical) | CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)O)O)OC(=O)C7=CC=C(C=C7)OC)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H](C(=O)CCC(C)C)[C@]1([C@H](CC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OC(=O)C7=CC=C(C=C7)OC)OC(=O)C)O |
| InChI | InChI=1S/C47H68O15/c1-24(2)8-15-34(50)25(3)47(55)37(21-33-31-14-11-28-20-29(49)16-18-45(28,5)32(31)17-19-46(33,47)6)60-44-41(59-26(4)48)39(36(52)23-58-44)62-43-40(38(53)35(51)22-57-43)61-42(54)27-9-12-30(56-7)13-10-27/h9-13,24-25,29,31-33,35-41,43-44,49,51-53,55H,8,14-23H2,1-7H3/t25-,29+,31?,32?,33?,35-,36+,37+,38+,39+,40-,41-,43+,44+,45+,46+,47-/m1/s1 |
| InChI Key | MPXTYZZFIJTPPA-HEXCFNENSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H68O15 |
| Molecular Weight | 873.00 g/mol |
| Exact Mass | 872.45582146 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,10R,13S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e0c8e0b0-876f-11ee-8ed7-331efd1fb84f.jpg "2D Structure of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,10R,13S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate")
| 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 | 99.50% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.59% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.52% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.98% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.35% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.82% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.32% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.21% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.08% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.55% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.04% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.54% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.56% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.49% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.04% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.82% | 86.33% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 89.71% | 91.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.44% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.24% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.28% | 96.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.47% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.18% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.83% | 96.77% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.68% | 93.99% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.92% | 95.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.54% | 97.21% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.31% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.23% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.90% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.41% | 90.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.49% | 93.31% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.58% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.43% | 90.71% |
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.
| Ornithogalum saundersiae |
| PubChem | 9919154 |
| LOTUS | LTS0222984 |
| wikiData | Q105169807 |