(1S,3R,5S,7R,9R,10S,12R,14R,15S,16S,18R,19R,22S,23R)-1,10,16,22-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-17-one
| Internal ID | aacbeaa1-73c2-4f80-b9d1-34f020ce1faa |
| 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,16S,18R,19R,22S,23R)-1,10,16,22-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-17-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/h10,14,16-20,22-23,25,32,34-36H,5-9,11-13H2,1-4H3/t14-,16-,17-,18-,19-,20-,22-,23+,25+,26-,27+,28+,29+,30+/m1/s1 |
| InChI Key | PWTGDHUGCKQUQD-KHONMKQKSA-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,16S,18R,19R,22S,23R)-1,10,16,22-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-17-one](https://plantaedb.com/storage/docs/compounds/2023/11/d49b9c60-8512-11ee-96e7-37b320f239ed.jpg "2D Structure of (1S,3R,5S,7R,9R,10S,12R,14R,15S,16S,18R,19R,22S,23R)-1,10,16,22-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-17-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.77% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.17% | 97.25% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 96.33% | 91.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.92% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.55% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.37% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.12% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.28% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.25% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.23% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.78% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.79% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.78% | 96.77% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.57% | 92.88% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.21% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.88% | 92.94% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.83% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.85% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.90% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.71% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.25% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.10% | 94.80% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.00% | 95.93% |
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 | 162860191 |
| LOTUS | LTS0099923 |
| wikiData | Q105215982 |