12-Ketoporrigenin 3-[4'-(2''-glucosyl-3''-xylosyl)-glucosyl)-galactoside]
| Internal ID | b03823b0-0f63-4c69-b298-8d00a01d39ca |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1 |
| InChI | InChI=1S/C50H80O24/c1-18-5-8-50(66-16-18)19(2)32-27(74-50)11-23-21-10-25(54)24-9-20(6-7-48(24,3)22(21)12-31(56)49(23,32)4)67-45-40(64)37(61)41(30(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)28(13-51)68-46)42(35(59)29(14-52)69-47)72-44-38(62)33(57)26(55)17-65-44/h18-30,32-47,51-55,57-64H,5-17H2,1-4H3 |
| InChI Key | IFYPEMBRZJCTHR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C50H80O24 |
| Molecular Weight | 1065.20 g/mol |
| Exact Mass | 1064.50395341 g/mol |
| Topological Polar Surface Area (TPSA) | 372.00 Ų |
| XlogP | -3.40 |
| There are no found synonyms. |
![2D Structure of 12-Ketoporrigenin 3-[4'-(2''-glucosyl-3''-xylosyl)-glucosyl)-galactoside]](https://plantaedb.com/storage/docs/compounds/2023/11/12-ketoporrigenin-3-4-2-glucosyl-3-xylosyl-glucosyl-galactoside.jpg "2D Structure of 12-Ketoporrigenin 3-[4'-(2''-glucosyl-3''-xylosyl)-glucosyl)-galactoside]")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.47% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.65% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.05% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.48% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.01% | 92.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.99% | 96.61% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.60% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.30% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.21% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.17% | 85.14% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.08% | 95.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.70% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.25% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.11% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.46% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.51% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.72% | 97.29% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.40% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.07% | 92.94% |
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.
| Allium obliquum |
| PubChem | 85212494 |
| LOTUS | LTS0174051 |
| wikiData | Q105112473 |