(1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,22R,23R)-9,10,22-trihydroxy-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]pentacosane-14-carbaldehyde
| Internal ID | 88879199-a017-464f-8239-4272ee40173d |
| 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,9R,10S,12R,14R,15S,18R,19R,22R,23R)-9,10,22-trihydroxy-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]pentacosane-14-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28-,29+/m1/s1 |
| InChI Key | OWPWFVVPBYFKBG-HFXMZFFSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H40O9 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,22R,23R)-9,10,22-trihydroxy-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]pentacosane-14-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/891072a0-8752-11ee-ba7d-a3d44c080f1b.jpg "2D Structure of (1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,22R,23R)-9,10,22-trihydroxy-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]pentacosane-14-carbaldehyde")
| 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 |
800 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.40% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.82% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.76% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.72% | 96.77% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.23% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.45% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.36% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.84% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.00% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.82% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.19% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.13% | 81.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.80% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.52% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.60% | 92.86% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.38% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.29% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.25% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.98% | 96.43% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.83% | 97.36% |
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.
| There are no matching plants. |
| PubChem | 162957009 |
| LOTUS | LTS0084848 |
| wikiData | Q105202192 |