Furostane base-2H + O-Hex
| Internal ID | a2e13c7f-efc7-467e-8c00-3db1a2ad1327 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-(6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O |
| InChI | InChI=1S/C33H54O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h5,17-18,20-30,34-39H,6-16H2,1-4H3 |
| InChI Key | DFVRTHJUFCVHTR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H54O9 |
| Molecular Weight | 594.80 g/mol |
| Exact Mass | 594.37678330 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 3.10 |
| Furostane base -2H + O-Hex |
| CHEBI:181763 |
| 2-[4-(6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-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 | 98.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.03% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.14% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.79% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.71% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.46% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.18% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.80% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.76% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.74% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.47% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.01% | 95.89% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.77% | 98.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.59% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.21% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.52% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.10% | 93.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.91% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.75% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.40% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.73% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.74% | 94.73% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.16% | 98.05% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.00% | 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.
| Hosta ventricosa |
| Lotus corniculatus |
| PubChem | 85039906 |
| LOTUS | LTS0037819 |
| wikiData | Q104978363 |