2-[4-Hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 4031a713-41cf-4102-a9dc-87184d432192 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C45H74O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h19-42,46-53H,7-18H2,1-6H3 |
| InChI Key | KFYOFJUUTSALEH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H74O16 |
| Molecular Weight | 871.10 g/mol |
| Exact Mass | 870.49768627 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of 2-[4-Hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5d88a440-865b-11ee-b8db-9962074757e5.jpg "2D Structure of 2-[4-Hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 | 98.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.17% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.49% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.24% | 98.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.83% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.61% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.22% | 96.61% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.13% | 97.31% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.16% | 92.86% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.13% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.89% | 95.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.29% | 97.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.41% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.78% | 95.58% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.70% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.70% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.43% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.32% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.08% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.96% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.79% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.65% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.40% | 96.21% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.64% | 96.77% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.60% | 98.99% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.23% | 95.36% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.90% | 98.05% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.74% | 97.29% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.92% | 91.71% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.40% | 94.50% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.37% | 96.67% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.30% | 86.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.27% | 92.62% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.02% | 98.46% |
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.
| Asparagus officinalis |
| Asparagus racemosus |
| PubChem | 3640213 |
| LOTUS | LTS0048215 |
| wikiData | Q105140627 |