5,14-dihydroxy-3-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
| Internal ID | 9f3154bd-dbb7-4e95-b742-91f861c090a1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | 5,14-dihydroxy-3-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H76O20/c1-23-42(67-37-17-32(59-5)43(24(2)63-37)68-38-18-33(60-6)44(25(3)64-38)69-45-41(56)40(55)39(54)34(20-50)66-45)31(52)16-36(62-23)65-27-7-12-47(22-51)29-8-11-46(4)28(26-15-35(53)61-21-26)10-14-49(46,58)30(29)9-13-48(47,57)19-27/h15,22-25,27-34,36-45,50,52,54-58H,7-14,16-21H2,1-6H3 |
| InChI Key | FNMTWOGECNNJOI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H76O20 |
| Molecular Weight | 985.10 g/mol |
| Exact Mass | 984.49299481 g/mol |
| Topological Polar Surface Area (TPSA) | 277.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of 5,14-dihydroxy-3-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/29951130-839f-11ee-b28f-a7a71898eeb3.jpg "2D Structure of 5,14-dihydroxy-3-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.93% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.37% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.80% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.42% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.50% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.00% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.48% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.03% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.09% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.21% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.91% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.74% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.90% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.63% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.08% | 92.94% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.03% | 97.36% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.90% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.80% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.62% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.03% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.92% | 97.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.17% | 92.62% |
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.
| Leptadenia madagascariensis |
| PubChem | 76010161 |
| LOTUS | LTS0081684 |
| wikiData | Q104998371 |