[(2R,3S,4R,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate
| Internal ID | 40ed58a3-cda4-45ba-bd42-a421e34f21de |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(2R,3S,4R,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H78O18/c1-20(2)8-11-29(50)21(3)33-30(61-42-38(55)36(53)39(31(62-42)17-58-23(5)48)64-43-40(56)46(57,18-47)19-59-43)16-28-26-10-9-24-14-25(49)15-32(45(24,7)27(26)12-13-44(28,33)6)63-41-37(54)35(52)34(51)22(4)60-41/h20-22,24-43,47,49-57H,8-19H2,1-7H3/t21-,22+,24+,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46-/m1/s1 |
| InChI Key | UYLCZACRDJQKFV-TYGMPKPXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H78O18 |
| Molecular Weight | 919.10 g/mol |
| Exact Mass | 918.51881563 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/46c1c1b0-8674-11ee-9edb-2bdbdd3b3751.jpg "2D Structure of [(2R,3S,4R,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate")
| 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 | 97.87% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.01% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.35% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.51% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.39% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.46% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.41% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.14% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.86% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.95% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.21% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.61% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.53% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.08% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.42% | 91.24% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 87.30% | 97.56% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 87.27% | 99.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.95% | 98.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.00% | 96.90% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.23% | 93.18% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.07% | 91.19% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.15% | 98.59% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.07% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.74% | 96.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.43% | 92.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.42% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.15% | 82.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.96% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.87% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.58% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.41% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.15% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.22% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.17% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 80.05% | 97.50% |
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.
| Ornithogalum thyrsoides |
| PubChem | 11366537 |
| LOTUS | LTS0135533 |
| wikiData | Q105281596 |