(1S,3R,5S,7R,9S,10R,12R,14R,15R,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde
Internal ID | 87a2e46f-0b95-48a6-b682-e8cd0428390f |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | (1S,3R,5S,7R,9S,10R,12R,14R,15R,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde |
SMILES (Canonical) | CC1CC2(C3(C(O1)OC4CC5CCC6C(C5(CC4O3)C=O)CCC7(C6(CCC7C8=CC(=O)OC8)O)C)O)N=CCS2 |
SMILES (Isomeric) | C[C@@H]1C[C@]2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5CC[C@@H]6[C@H]([C@]5(C[C@H]4O3)C=O)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)N=CCS2 |
InChI | InChI=1S/C31H41NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h9,11,16-17,19-24,26,35-36H,3-8,10,12-15H2,1-2H3/t17-,19+,20-,21-,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1 |
InChI Key | DONIPVCAKBPJLH-MWQBQVIPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H41NO8S |
Molecular Weight | 587.70 g/mol |
Exact Mass | 587.25528844 g/mol |
Topological Polar Surface Area (TPSA) | 149.00 Ų |
XlogP | 1.40 |
There are no found synonyms. |
![2D Structure of (1S,3R,5S,7R,9S,10R,12R,14R,15R,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde 2D Structure of (1S,3R,5S,7R,9S,10R,12R,14R,15R,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/8d1807f0-85e4-11ee-8ca4-570100570dbc.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
CHEMBL2146346 | P46531 | Neurogenic locus notch homolog protein 1 |
400 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.86% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.89% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.85% | 95.56% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.80% | 93.40% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.79% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.41% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.11% | 99.23% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.02% | 96.77% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.28% | 91.11% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.47% | 95.89% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.49% | 81.11% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.45% | 92.86% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.35% | 100.00% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.75% | 83.57% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.63% | 82.69% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.43% | 97.25% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.33% | 97.36% |
CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.22% | 86.00% |
CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.55% | 91.38% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.11% | 93.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.79% | 97.33% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.22% | 82.38% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.08% | 98.99% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.56% | 90.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.34% | 93.04% |
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 cordifolia |
PubChem | 162962159 |
LOTUS | LTS0207603 |
wikiData | Q104986078 |