[(1S,3S,5S,7R,9R,10S,12S,14S,15R,18S,19S,20S,22R,23R)-20-acetyloxy-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate
Internal ID | 5b716410-72ef-45cd-b87e-f71fedafb48c |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | [(1S,3S,5S,7R,9R,10S,12S,14S,15R,18S,19S,20S,22R,23R)-20-acetyloxy-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate |
SMILES (Canonical) | CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CC(C6C7=CC(=O)OC7)OC(=O)C)O)C)O)OC(=O)C |
SMILES (Isomeric) | C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@H]3C[C@@H]4CC[C@@H]5[C@H]([C@@]4(C[C@@H]3O2)C=O)CC[C@@]6([C@]5(C[C@@H]([C@H]6C7=CC(=O)OC7)OC(=O)C)O)C)O)OC(=O)C |
InChI | InChI=1S/C33H44O12/c1-16-9-26(43-18(3)36)33(39)29(41-16)44-23-11-20-5-6-22-21(31(20,15-34)12-24(23)45-33)7-8-30(4)28(19-10-27(37)40-14-19)25(42-17(2)35)13-32(22,30)38/h10,15-16,20-26,28-29,38-39H,5-9,11-14H2,1-4H3/t16-,20+,21-,22-,23+,24+,25+,26-,28-,29+,30+,31+,32-,33+/m1/s1 |
InChI Key | WDMVIHZXOHPIHJ-XUJKCMTFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H44O12 |
Molecular Weight | 632.70 g/mol |
Exact Mass | 632.28327683 g/mol |
Topological Polar Surface Area (TPSA) | 164.00 Ų |
XlogP | 1.10 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.26% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.47% | 85.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.30% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.06% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.59% | 95.89% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.90% | 91.11% |
CHEMBL4208 | P20618 | Proteasome component C5 | 90.17% | 90.00% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.01% | 93.40% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.26% | 81.11% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.96% | 93.04% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.59% | 92.94% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.53% | 99.23% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.62% | 91.19% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.43% | 89.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.07% | 82.69% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.82% | 97.14% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.42% | 97.36% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.83% | 91.07% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.69% | 93.00% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.58% | 94.42% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.57% | 92.86% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.30% | 97.09% |
CHEMBL5028 | O14672 | ADAM10 | 81.81% | 97.50% |
CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.88% | 90.24% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.84% | 97.33% |
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.
Asclepias curassavica |
PubChem | 162924011 |
LOTUS | LTS0249038 |
wikiData | Q105302534 |