[(2S,3R,4S,5S)-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
| Internal ID | 65ee88ac-2eb0-4f53-baa9-fb22965eac6a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(2S,3R,4S,5S)-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate |
| SMILES (Canonical) | CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)O |
| InChI | InChI=1S/C45H72O18/c1-20(2)7-10-28(48)21(3)45(56)32(62-42-39(59-22(4)47)38(30(50)19-58-42)63-40-36(54)33(51)29(49)18-57-40)16-27-25-9-8-23-15-24(11-13-43(23,5)26(25)12-14-44(27,45)6)60-41-37(55)35(53)34(52)31(17-46)61-41/h8,20-21,24-27,29-42,46,49-56H,7,9-19H2,1-6H3/t21-,24+,25-,26+,27+,29-,30+,31-,32+,33+,34-,35+,36-,37-,38+,39-,40+,41-,42+,43+,44+,45-/m1/s1 |
| InChI Key | FOCIGGVGHNGKRW-HNRZJLFBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C45H72O18 |
| Molecular Weight | 901.00 g/mol |
| Exact Mass | 900.47186544 g/mol |
| Topological Polar Surface Area (TPSA) | 281.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S)-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e145ed20-85d6-11ee-b47d-b9386739e043.jpg "2D Structure of [(2S,3R,4S,5S)-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 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 | 99.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.14% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.81% | 95.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.22% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.97% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.87% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.72% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.24% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.49% | 94.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.46% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.77% | 93.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.61% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.12% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.55% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.53% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.35% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.96% | 89.05% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.69% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.16% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.02% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.93% | 96.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.08% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 82.81% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.47% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.21% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.19% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.08% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.86% | 92.88% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.77% | 82.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.30% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.22% | 96.90% |
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 candicans |
| Ornithogalum thyrsoides |
| PubChem | 10930974 |
| LOTUS | LTS0234925 |
| wikiData | Q104998700 |