3-[14-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-one
| Internal ID | 14f23434-b807-4b01-9573-546d844dddfa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 3-[14-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CC=C6C7=CC(=O)OC7)C)C)O)OC)OC8C(C(C(C(O8)CO)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CC=C6C7=CC(=O)OC7)C)C)O)OC)OC8C(C(C(C(O8)CO)O)O)O |
| InChI | InChI=1S/C36H52O13/c1-17-29(48-31-27(41)26(40)25(39)22(15-37)47-31)30(43-4)28(42)32(45-17)46-20-6-9-33(2)19(14-20)5-11-35-23(33)8-10-34(3)21(7-12-36(34,35)49-35)18-13-24(38)44-16-18/h7,13,17,19-20,22-23,25-32,37,39-42H,5-6,8-12,14-16H2,1-4H3 |
| InChI Key | ULJZNLQMTRZTJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H52O13 |
| Molecular Weight | 692.80 g/mol |
| Exact Mass | 692.34079171 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.40 |
| 144223-70-1 |
![2D Structure of 3-[14-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/b4c5f1d0-8667-11ee-8fb7-039ce4d4cfba.jpg "2D Structure of 3-[14-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.24% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.10% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.33% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.54% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.24% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.59% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.91% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.23% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.99% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.90% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.75% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.52% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.18% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.86% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.79% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.93% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.04% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.44% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.41% | 96.43% |
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.
| Nerium oleander |
| PubChem | 137796374 |
| LOTUS | LTS0052654 |
| wikiData | Q105275179 |