[3,4,5-trihydroxy-6-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl 3,4,5-trimethoxybenzoate
| Internal ID | d471fd7d-cca3-43d3-98f2-c7e197ab3702 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl 3,4,5-trimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H76O18/c1-22(2)9-12-30(52)23(3)37-31(64-46-42(57)40(55)38(53)34(20-50)65-46)19-29-27-11-10-25-17-26(51)18-36(49(25,5)28(27)13-14-48(29,37)4)67-47-43(58)41(56)39(54)35(66-47)21-63-45(59)24-15-32(60-6)44(62-8)33(16-24)61-7/h9,15-16,23,25-31,34-43,46-47,50-58H,10-14,17-21H2,1-8H3 |
| InChI Key | ZXDBATHYSMWYKL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H76O18 |
| Molecular Weight | 953.10 g/mol |
| Exact Mass | 952.50316557 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [3,4,5-trihydroxy-6-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl 3,4,5-trimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f06fc570-8423-11ee-9b3d-79ed67ee61a3.jpg "2D Structure of [3,4,5-trihydroxy-6-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]oxan-2-yl]methyl 3,4,5-trimethoxybenzoate")
| 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 | 98.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.01% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.25% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.87% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.32% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.08% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.70% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.33% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.51% | 92.62% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.57% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.09% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.31% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.99% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.93% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.33% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.24% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.10% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.44% | 96.90% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.29% | 99.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.17% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.76% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.11% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.92% | 97.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.38% | 93.18% |
| CHEMBL5028 | O14672 | ADAM10 | 82.31% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.87% | 95.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.68% | 82.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.91% | 91.24% |
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 thyrsoides |
| PubChem | 72804961 |
| LOTUS | LTS0085142 |
| wikiData | Q105385413 |