5,14-dihydroxy-3-[4-hydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
Internal ID | 030db75a-5ebe-419a-b24f-3fa8bc2139c5 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | 5,14-dihydroxy-3-[4-hydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(CC2O)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C(=O)O)C)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(CC2O)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C(=O)O)C)O)O)O |
InChI | InChI=1S/C35H52O14/c1-16-26(38)27(39)28(40)30(47-16)49-29-17(2)46-25(13-23(29)36)48-19-4-10-34(31(41)42)21-5-8-32(3)20(18-12-24(37)45-15-18)7-11-35(32,44)22(21)6-9-33(34,43)14-19/h12,16-17,19-23,25-30,36,38-40,43-44H,4-11,13-15H2,1-3H3,(H,41,42) |
InChI Key | CURMLGWGJTZFEZ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H52O14 |
Molecular Weight | 696.80 g/mol |
Exact Mass | 696.33570633 g/mol |
Topological Polar Surface Area (TPSA) | 222.00 Ų |
XlogP | -0.70 |
There are no found synonyms. |
![2D Structure of 5,14-dihydroxy-3-[4-hydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid 2D Structure of 5,14-dihydroxy-3-[4-hydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5fb925b0-86da-11ee-915b-f9982f713c40.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 | 98.49% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.53% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.59% | 86.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.97% | 97.36% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.58% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.36% | 97.09% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.34% | 81.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.76% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.74% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.46% | 99.23% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.79% | 96.77% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.49% | 93.04% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.67% | 90.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.17% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 81.11% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.27% | 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.
Erysimum cheiranthoides |
PubChem | 85105530 |
LOTUS | LTS0094615 |
wikiData | Q104970440 |