2-[2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 92290cf2-2e2b-47cb-915c-7d0d252f2231 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC(C1O)C=C(C)C |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC(C1O)C=C(C)C |
| InChI | InChI=1S/C45H74O17/c1-18(2)13-27-31(48)19(3)30-26(58-27)15-25-23-8-7-21-14-22(9-11-44(21,5)24(23)10-12-45(25,30)6)57-42-39(36(53)33(50)28(16-46)59-42)62-43-40(37(54)34(51)29(17-47)60-43)61-41-38(55)35(52)32(49)20(4)56-41/h13,19-43,46-55H,7-12,14-17H2,1-6H3 |
| InChI Key | AJNYRTVTKHEZMG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H74O17 |
| Molecular Weight | 887.10 g/mol |
| Exact Mass | 886.49260089 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of 2-[2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d9990be0-8590-11ee-b8c5-cf72b2af5443.jpg "2D Structure of 2-[2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-8,10,14-trimethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol")
| 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 | 97.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.31% | 95.58% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.96% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.34% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.18% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.00% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.73% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.46% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.84% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.55% | 96.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.07% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.37% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.00% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.25% | 89.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.51% | 92.86% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 85.10% | 96.67% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.21% | 97.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.96% | 97.50% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.68% | 98.99% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.25% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.14% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.22% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.03% | 89.05% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.03% | 98.46% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.65% | 97.36% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.19% | 92.50% |
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 saundersiae |
| PubChem | 163078199 |
| LOTUS | LTS0219738 |
| wikiData | Q104913309 |