[(3R,5S,8S,11S,12S,13S,15R,16S)-13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl]methyl acetate
| Internal ID | 71823e78-c7a6-46a9-9a6d-ce45e3cd3e2e |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(3R,5S,8S,11S,12S,13S,15R,16S)-13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl]methyl acetate |
| SMILES (Canonical) | CC1CCC2C3(C1(C(C4=C(C5CC(C4(C3)O5)(C(=O)O2)COC(=O)C)C)OC)C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@]3([C@@]1([C@@H](C4=C([C@H]5C[C@]([C@]4(C3)O5)(C(=O)O2)COC(=O)C)C)OC)C)O |
| InChI | InChI=1S/C22H30O7/c1-11-6-7-15-21(25)9-22-16(17(26-5)19(11,21)4)12(2)14(29-22)8-20(22,18(24)28-15)10-27-13(3)23/h11,14-15,17,25H,6-10H2,1-5H3/t11-,14+,15-,17+,19-,20+,21+,22+/m0/s1 |
| InChI Key | QXNJAAXCUBDQFV-HAPQITGOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of [(3R,5S,8S,11S,12S,13S,15R,16S)-13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6830f1e0-84ab-11ee-b7e8-65a86ac2da98.jpg "2D Structure of [(3R,5S,8S,11S,12S,13S,15R,16S)-13-hydroxy-16-methoxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-5-yl]methyl acetate")
| 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 | 98.06% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.72% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.29% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.05% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.97% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.87% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.00% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.50% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.43% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.01% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.76% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.56% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.97% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.89% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.72% | 97.14% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.53% | 92.68% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.45% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.22% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.60% | 96.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.43% | 96.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.34% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.16% | 100.00% |
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.
| Ligularia sagitta |
| PubChem | 139205879 |
| LOTUS | LTS0264526 |
| wikiData | Q105229716 |