CID 101215408
| Internal ID | 0c5982df-17ca-4a18-a221-92053ac98f58 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | |
| SMILES (Canonical) | CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(CO)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)OC2C(C(CO2)(CO)O)O)O)O)O)C)C)C)C)OC1=O |
| SMILES (Isomeric) | C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H](C6(CO)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)C)C)C)C)OC1=O |
| InChI | InChI=1S/C52H82O24/c1-23-14-51(75-41(23)65)15-24(2)52(76-51)13-12-47(4)26-6-7-30-46(3,25(26)8-11-48(47,52)5)10-9-31(49(30,19-54)20-55)72-42-37(63)35(61)34(60)29(71-42)18-68-43-38(32(58)27(57)17-67-43)73-44-39(36(62)33(59)28(16-53)70-44)74-45-40(64)50(66,21-56)22-69-45/h23-24,27-40,42-45,53-64,66H,6-22H2,1-5H3/t23-,24-,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,42+,43+,44+,45+,46-,47+,48+,50-,51+,52+/m1/s1 |
| InChI Key | ZYGUGEBCHGDGEX-BDXCMKTBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H82O24 |
| Molecular Weight | 1091.20 g/mol |
| Exact Mass | 1090.51960348 g/mol |
| Topological Polar Surface Area (TPSA) | 372.00 Ų |
| XlogP | -3.00 |
| There are no found synonyms. |
| 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 | 98.69% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.71% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.56% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.49% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.94% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.83% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.71% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.05% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.31% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.32% | 92.88% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.47% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.14% | 86.92% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.12% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.46% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.33% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.53% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.52% | 91.07% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.89% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.46% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.15% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.84% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.86% | 97.36% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.80% | 95.38% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.65% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.29% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.03% | 96.38% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.64% | 92.32% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.38% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.01% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.15% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.99% | 96.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.83% | 95.71% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.52% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.18% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.05% | 95.83% |
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.
| Scilla luciliae |
| PubChem | 101215408 |
| LOTUS | LTS0264282 |
| wikiData | Q105386132 |