CID 85150831
Internal ID | 40fc9516-d39d-4599-8fdc-56bc55676bd3 |
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)OC2C(C(C(O2)CO)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O |
SMILES (Isomeric) | 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)OC2C(C(C(O2)CO)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O |
InChI | InChI=1S/C63H100O31/c1-24-16-62(93-51(24)80)17-25(2)63(94-62)15-14-60(6)28-8-9-34-58(4,27(28)10-13-61(60,63)7)12-11-35(59(34,5)23-66)88-53-46(79)43(76)40(73)33(87-53)22-83-55-48(37(70)29(67)20-81-55)91-57-50(92-52-45(78)42(75)36(69)26(3)84-52)47(41(74)32(19-65)86-57)89-56-49(38(71)30(68)21-82-56)90-54-44(77)39(72)31(18-64)85-54/h24-26,29-50,52-57,64-79H,8-23H2,1-7H3 |
InChI Key | CVLDZANZZRYIAV-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C63H100O31 |
Molecular Weight | 1353.40 g/mol |
Exact Mass | 1352.6248564 g/mol |
Topological Polar Surface Area (TPSA) | 470.00 Ų |
XlogP | -4.10 |
There are no found synonyms. |
![2D Structure of CID 85150831 2D Structure of CID 85150831](https://plantaedb.com/storage/docs/compounds/2023/11/cid-85150831.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 | 98.98% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.12% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.28% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.50% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.75% | 89.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.71% | 97.36% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.05% | 91.24% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.48% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.42% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 87.86% | 96.43% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.19% | 94.75% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.98% | 91.07% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.77% | 95.38% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.28% | 92.88% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.25% | 96.61% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.44% | 95.50% |
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% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.79% | 92.50% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.56% | 86.92% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.31% | 96.00% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.25% | 97.05% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 82.12% | 91.49% |
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 |
Excoecaria agallocha |
Limonium aureum |
Limonium gmelinii |
Limonium sinense |
Myrica gale |
Pistacia weinmannifolia |
Rhoiptelea chiliantha |
Tellima grandiflora |
PubChem | 85150831 |
LOTUS | LTS0207493 |
wikiData | Q104998837 |