3-[(1S,3R,7R,10R,11S,14S,16R)-14-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-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 | b9bfaf13-811a-4f02-a872-4a279e4df714 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 3-[(1S,3R,7R,10R,11S,14S,16R)-14-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-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(CC(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CC=C6C7=CC(=O)OC7)C)C)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@]6([C@]4(O5)CC=C6C7=CC(=O)OC7)C)C)O)O |
| InChI | InChI=1S/C29H40O7/c1-16-25(32)21(30)14-24(34-16)35-19-5-8-26(2)18(13-19)4-10-28-22(26)7-9-27(3)20(6-11-29(27,28)36-28)17-12-23(31)33-15-17/h6,12,16,18-19,21-22,24-25,30,32H,4-5,7-11,13-15H2,1-3H3/t16-,18-,19+,21-,22-,24+,25+,26+,27-,28+,29-/m1/s1 |
| InChI Key | OVQKIGINDINJJT-DUYJRRQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O7 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 97.80 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,3R,7R,10R,11S,14S,16R)-14-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-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/2023/11/105b1200-85db-11ee-ba40-8fe00296648a.jpg "2D Structure of 3-[(1S,3R,7R,10R,11S,14S,16R)-14-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-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 | 97.92% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.90% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.20% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.09% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.49% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.10% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.71% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.44% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.64% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.79% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.55% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.05% | 96.43% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.78% | 94.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.62% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.56% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.18% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.92% | 94.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.31% | 97.33% |
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 | 163079729 |
| LOTUS | LTS0064606 |
| wikiData | Q105200915 |