CID 10102858
Internal ID | d58d7307-1e11-4617-bbd0-03ed5f61c9cd |
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(C)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(CO2)O)O)O)OC2C(C(C(C(O2)C)O)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]([C@]6(C)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[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O |
InChI | InChI=1S/C58H92O27/c1-23-16-57(84-47(23)73)17-24(2)58(85-57)15-14-55(6)27-8-9-32-53(4,26(27)10-13-56(55,58)7)12-11-33(54(32,5)22-60)80-50-43(72)40(69)37(66)31(79-50)21-76-51-45(36(65)29(62)20-75-51)82-52-46(83-49-42(71)39(68)34(63)25(3)77-49)44(38(67)30(18-59)78-52)81-48-41(70)35(64)28(61)19-74-48/h23-25,28-46,48-52,59-72H,8-22H2,1-7H3/t23-,24-,25+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41-,42-,43-,44+,45-,46-,48+,49+,50+,51+,52+,53-,54-,55+,56+,57+,58+/m1/s1 |
InChI Key | BHVCFFZDQVHQMT-KZNUDEDFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C58H92O27 |
Molecular Weight | 1221.30 g/mol |
Exact Mass | 1220.58259765 g/mol |
Topological Polar Surface Area (TPSA) | 411.00 Ų |
XlogP | -3.10 |
There are no found synonyms. |
![2D Structure of CID 10102858 2D Structure of CID 10102858](https://plantaedb.com/storage/docs/compounds/2023/11/cid-10102858.jpg)
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 | 99.22% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.24% | 95.93% |
CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.20% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.17% | 97.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.04% | 97.36% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.75% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.33% | 86.33% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.27% | 91.24% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.25% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.96% | 94.75% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.46% | 96.61% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.38% | 95.38% |
CHEMBL1871 | P10275 | Androgen Receptor | 87.04% | 96.43% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.90% | 91.07% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 86.05% | 91.49% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.90% | 95.50% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.02% | 92.88% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.40% | 92.50% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.26% | 95.83% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.04% | 95.89% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.73% | 96.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.57% | 85.14% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.56% | 97.05% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.80% | 86.92% |
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.
Bellevalia paradoxa |
PubChem | 10102858 |
LOTUS | LTS0170880 |
wikiData | Q104936250 |