(1R,2R,7R,8S,10R,11R,13R,15R,16R,19R)-8-hydroxy-7-[(2S,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
| Internal ID | 36537751-255a-45e7-bd65-a729ec7e49cd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (1R,2R,7R,8S,10R,11R,13R,15R,16R,19R)-8-hydroxy-7-[(2S,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione |
| SMILES (Canonical) | CC1C2CC(=O)C3C2(C(O1)C(=O)C4C3CC=C5C4(CC(C(C5)OC6CC(C(C(O6)C)O)OC)O)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CC(=O)[C@H]3[C@@]2([C@@H](O1)C(=O)[C@@H]4[C@@H]3CC=C5[C@@]4(C[C@@H]([C@@H](C5)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)OC)O)C)C |
| InChI | InChI=1S/C28H40O8/c1-12-16-9-17(29)22-15-7-6-14-8-19(36-21-10-20(33-5)24(31)13(2)34-21)18(30)11-27(14,3)23(15)25(32)26(35-12)28(16,22)4/h6,12-13,15-16,18-24,26,30-31H,7-11H2,1-5H3/t12-,13-,15-,16+,18+,19-,20-,21+,22+,23+,24+,26+,27+,28-/m1/s1 |
| InChI Key | QEFALKLEMZRSQY-YPILHXNISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O8 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (1R,2R,7R,8S,10R,11R,13R,15R,16R,19R)-8-hydroxy-7-[(2S,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/499bbfa0-857d-11ee-981f-412a07a2223f.jpg "2D Structure of (1R,2R,7R,8S,10R,11R,13R,15R,16R,19R)-8-hydroxy-7-[(2S,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione")
| 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 | 97.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.46% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.11% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.65% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.63% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.83% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.38% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.90% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.30% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.15% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.01% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.17% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.44% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.35% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.09% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.18% | 92.94% |
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.
| Digitalis lanata |
| PubChem | 162942457 |
| LOTUS | LTS0043216 |
| wikiData | Q105219154 |