CID 11029658
Internal ID | 06365ad6-b133-4f66-8abb-c3361a12c577 |
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)OC2C(C(C(C(O2)CO)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](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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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/C59H94O29/c1-23-15-58(87-48(23)76)16-24(2)59(88-58)14-13-55(5)27-7-8-32-54(4,26(27)9-12-56(55,59)6)11-10-33(57(32,21-62)22-63)83-50-43(74)41(72)37(68)31(82-50)20-78-52-46(35(66)28(64)19-77-52)85-53-47(86-49-42(73)39(70)34(65)25(3)79-49)45(38(69)30(18-61)81-53)84-51-44(75)40(71)36(67)29(17-60)80-51/h23-25,28-47,49-53,60-75H,7-22H2,1-6H3/t23-,24-,25+,28+,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54-,55+,56+,58+,59+/m1/s1 |
InChI Key | ZTXUUFDGKDNSCK-MXTWSNPRSA-N |
Popularity | 0 references in papers |
Molecular Formula | C59H94O29 |
Molecular Weight | 1267.40 g/mol |
Exact Mass | 1266.58807696 g/mol |
Topological Polar Surface Area (TPSA) | 452.00 Ų |
XlogP | -4.40 |
There are no found synonyms. |
![2D Structure of CID 11029658 2D Structure of CID 11029658](https://plantaedb.com/storage/docs/compounds/2023/11/cid-11029658.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 | 99.13% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.38% | 95.93% |
CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.76% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.71% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.42% | 89.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.43% | 97.36% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.04% | 97.09% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 90.80% | 91.49% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.75% | 91.24% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.29% | 96.61% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.36% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.62% | 86.33% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.75% | 92.88% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.62% | 95.50% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.56% | 95.38% |
CHEMBL1871 | P10275 | Androgen Receptor | 85.48% | 96.43% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.70% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.34% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.05% | 94.75% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.28% | 85.14% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.88% | 91.07% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.29% | 92.94% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.09% | 95.83% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.36% | 86.92% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.26% | 94.00% |
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.
Scilla peruviana |
PubChem | 11029658 |
LOTUS | LTS0184571 |
wikiData | Q105383336 |