(3beta,24xi)-3-(Benzoyloxy)-22-hydroxy-4-methylergost-7-en-6-one
| Internal ID | 8f4a84bf-1d2d-4a89-a62f-c89d40eb4d34 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | [17-(3-hydroxy-5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate |
| SMILES (Canonical) | CC1C(CCC2(C1C(=O)C=C3C2CCC4(C3CCC4C(C)C(CC(C)C(C)C)O)C)C)OC(=O)C5=CC=CC=C5 |
| SMILES (Isomeric) | CC1C(CCC2(C1C(=O)C=C3C2CCC4(C3CCC4C(C)C(CC(C)C(C)C)O)C)C)OC(=O)C5=CC=CC=C5 |
| InChI | InChI=1S/C36H52O4/c1-21(2)22(3)19-30(37)23(4)27-13-14-28-26-20-31(38)33-24(5)32(40-34(39)25-11-9-8-10-12-25)16-18-36(33,7)29(26)15-17-35(27,28)6/h8-12,20-24,27-30,32-33,37H,13-19H2,1-7H3 |
| InChI Key | IUJMNBBMVDKCJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H52O4 |
| Molecular Weight | 548.80 g/mol |
| Exact Mass | 548.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.80 |
| (3beta,24xi)-3-(Benzoyloxy)-22-hydroxy-4-methylergost-7-en-6-one |
| 57498-71-2 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.37% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.97% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.58% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.07% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.36% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.55% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.61% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.08% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.94% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.81% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.22% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 82.55% | 89.76% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.52% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.96% | 90.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.82% | 97.53% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.50% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.24% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.21% | 97.14% |
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.
| Solanum virginianum |
| PubChem | 162975199 |
| LOTUS | LTS0140188 |
| wikiData | Q105120631 |