[2-[(16-Ethenyl-5-hydroxy-4-methoxy-11-oxo-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-15-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | d36d1e41-f816-4451-9f08-006edf5bac8e |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [2-[(16-ethenyl-5-hydroxy-4-methoxy-11-oxo-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-15-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OC3C(C4CC5C6=CC(=C(C=C6CCN5C(=O)C4=CO3)O)OC)C=C)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OC3C(C4CC5C6=CC(=C(C=C6CCN5C(=O)C4=CO3)O)OC)C=C)CO)O)O)O |
| InChI | InChI=1S/C35H39NO13/c1-4-19-21-13-23-20-14-27(45-3)25(39)12-18(20)9-10-36(23)33(43)22(21)16-46-34(19)49-35-32(31(42)30(41)28(15-37)47-35)48-29(40)8-6-17-5-7-24(38)26(11-17)44-2/h4-8,11-12,14,16,19,21,23,28,30-32,34-35,37-39,41-42H,1,9-10,13,15H2,2-3H3 |
| InChI Key | ILGIWQLYYDUGER-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H39NO13 |
| Molecular Weight | 681.70 g/mol |
| Exact Mass | 681.24214030 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [2-[(16-Ethenyl-5-hydroxy-4-methoxy-11-oxo-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-15-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c71ada20-852f-11ee-98a5-9d62df07fe36.jpg "2D Structure of [2-[(16-Ethenyl-5-hydroxy-4-methoxy-11-oxo-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-15-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| 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 | 99.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.36% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.05% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.95% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.87% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.78% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.05% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.32% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.97% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.41% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.18% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.32% | 95.89% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 88.21% | 80.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.33% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.28% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.68% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.53% | 90.24% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 84.10% | 98.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.82% | 91.19% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.02% | 97.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.27% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.11% | 92.94% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.02% | 95.83% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.18% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.06% | 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.
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| There are no matching plants. |
| PubChem | 162991389 |
| LOTUS | LTS0086049 |
| wikiData | Q105115186 |