Certonardoside H4
| Internal ID | 377fa611-1300-4116-a434-9028d09fb6e1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (3S,4R,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol |
| SMILES (Canonical) | CC(C)C(CCC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4O)O)C)O)C)O)OC5C(C(C(O5)CO)O)O |
| SMILES (Isomeric) | C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@H](O1)CO)O)O)[C@H]2C[C@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H]([C@@H]5O)O)C)O)C)O |
| InChI | InChI=1S/C32H56O9/c1-15(2)23(40-30-29(39)28(38)24(14-33)41-30)7-6-16(3)19-13-22(36)25-17-12-21(35)26-27(37)20(34)9-11-31(26,4)18(17)8-10-32(19,25)5/h15-30,33-39H,6-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23+,24-,25-,26+,27+,28+,29-,30-,31-,32-/m1/s1 |
| InChI Key | QCMLKBFJNBTXOO-BOLZVVRMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H56O9 |
| Molecular Weight | 584.80 g/mol |
| Exact Mass | 584.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 3.20 |
| CHEMBL446038 |
| 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% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.71% | 97.25% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.51% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.98% | 98.10% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.94% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.05% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.52% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.97% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.75% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.99% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.93% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.14% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.84% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.06% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.06% | 92.86% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.03% | 95.36% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.34% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.00% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.97% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.95% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.34% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.20% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.10% | 93.56% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.53% | 97.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.50% | 89.00% |
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.
| Capsicum annuum |
| PubChem | 23251484 |
| LOTUS | LTS0217223 |
| wikiData | Q105130925 |