2,14-dihydroxy-3-(3-hydroxy-3-methoxycarbonyl-5-methyloxolan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
| Internal ID | 1d012694-30bb-4543-86ae-a2d940f22caf |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives |
| IUPAC Name | 2,14-dihydroxy-3-(3-hydroxy-3-methoxycarbonyl-5-methyloxolan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O11/c1-15-12-29(36,25(35)38-3)26(40-15)41-22-11-17-4-5-20-19(28(17,24(33)34)13-21(22)31)6-8-27(2)18(7-9-30(20,27)37)16-10-23(32)39-14-16/h10,15,17-22,26,31,36-37H,4-9,11-14H2,1-3H3,(H,33,34) |
| InChI Key | UHSZFOAKRNIBED-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O11 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of 2,14-dihydroxy-3-(3-hydroxy-3-methoxycarbonyl-5-methyloxolan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9b85f4e0-8603-11ee-8eb7-4b4722d59510.jpg "2D Structure of 2,14-dihydroxy-3-(3-hydroxy-3-methoxycarbonyl-5-methyloxolan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid")
| 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 | 99.06% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.27% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.66% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.50% | 81.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.61% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.20% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.80% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 87.83% | 96.01% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.69% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.18% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.78% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.60% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.98% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.35% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.30% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.67% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.22% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.94% | 90.17% |
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 | 72990009 |
| LOTUS | LTS0123145 |
| wikiData | Q105273083 |