(3beta,5beta,11alpha)-3-[(6-Deoxy-beta-D-gulopyranosyl)oxy]-5,11,14-trihydroxycard-20(22)-enolide
Internal ID | cd55b9c9-94a4-45d2-a82e-f1ca73206afa |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)C)O)O)O |
SMILES (Isomeric) | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O |
InChI | InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16+,17-,18-,19-,21-,22+,23-,24-,25+,26-,27-,28+,29+/m1/s1 |
InChI Key | WRORFDCUNLGVJF-QSZRKNAOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H44O10 |
Molecular Weight | 552.70 g/mol |
Exact Mass | 552.29344760 g/mol |
Topological Polar Surface Area (TPSA) | 166.00 Ų |
XlogP | -0.10 |
(3beta,5beta,11alpha)-3-[(6-Deoxy-beta-D-gulopyranosyl)oxy]-5,11,14-trihydroxycard-20(22)-enolide |
53152-43-5 |
![2D Structure of (3beta,5beta,11alpha)-3-[(6-Deoxy-beta-D-gulopyranosyl)oxy]-5,11,14-trihydroxycard-20(22)-enolide 2D Structure of (3beta,5beta,11alpha)-3-[(6-Deoxy-beta-D-gulopyranosyl)oxy]-5,11,14-trihydroxycard-20(22)-enolide](https://plantaedb.com/storage/docs/compounds/2023/11/3beta5beta11alpha-3-6-deoxy-beta-d-gulopyranosyloxy-51114-trihydroxycard-2022-enolide.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 | 98.57% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.50% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.56% | 86.33% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.53% | 96.77% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.48% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.61% | 97.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.76% | 97.36% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.14% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.60% | 97.25% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.74% | 92.94% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.73% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.46% | 95.56% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.49% | 81.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.58% | 89.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.47% | 93.04% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.23% | 90.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.36% | 94.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.55% | 82.69% |
CHEMBL1871 | P10275 | Androgen Receptor | 80.23% | 96.43% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.06% | 97.14% |
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 pulchellum |
PubChem | 44891389 |
LOTUS | LTS0156970 |
wikiData | Q105311473 |