(1S,3R,5S,7R,9R,10S,12R,14R,15S,17R,18S,19R,22S,23S)-1,10,17,22-tetrahydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-16-one
| Internal ID | 0b23cf2a-ab5b-4c03-a9fc-e62bab3c80cd |
| 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,17R,18S,19R,22S,23S)-1,10,17,22-tetrahydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O11/c1-14-9-20(37-4)30(36)25(39-14)40-18-12-28(34)7-5-17-22(26(28,2)11-19(18)41-30)23(32)24(33)27(3)16(6-8-29(17,27)35)15-10-21(31)38-13-15/h10,14,16-20,22,24-25,33-36H,5-9,11-13H2,1-4H3/t14-,16-,17+,18-,19-,20-,22-,24+,25+,26-,27+,28+,29+,30+/m1/s1 |
| InChI Key | VTYBLNOYEAADPE-LMVZZWOWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O11 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of (1S,3R,5S,7R,9R,10S,12R,14R,15S,17R,18S,19R,22S,23S)-1,10,17,22-tetrahydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/60aabc50-86a2-11ee-a8af-e74e7e5eb320.jpg "2D Structure of (1S,3R,5S,7R,9R,10S,12R,14R,15S,17R,18S,19R,22S,23S)-1,10,17,22-tetrahydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-16-one")
| 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 | 97.80% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.77% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.58% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.48% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.14% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.89% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.97% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.87% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.53% | 94.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 89.87% | 91.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.86% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.02% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.02% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.83% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.22% | 97.28% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.41% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.39% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.02% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.81% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.26% | 94.75% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.76% | 94.78% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.23% | 92.88% |
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.
| Anodendron affine |
| PubChem | 163195664 |
| LOTUS | LTS0099118 |
| wikiData | Q105293083 |