(3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one
| Internal ID | 31e17eca-3244-482b-bb03-f199a376dd48 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Coumaronochromones |
| IUPAC Name | (3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one |
| SMILES (Canonical) | CC(=C)C1CC2=C(C3=C(C=C2O1)OC4C(C3=O)C5=C(O4)C=C(C=C5)O)O |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC2=C(C3=C(C=C2O1)O[C@H]4[C@H](C3=O)C5=C(O4)C=C(C=C5)O)O |
| InChI | InChI=1S/C20H16O6/c1-8(2)12-6-11-14(24-12)7-15-17(18(11)22)19(23)16-10-4-3-9(21)5-13(10)25-20(16)26-15/h3-5,7,12,16,20-22H,1,6H2,2H3/t12-,16-,20-/m0/s1 |
| InChI Key | SNZADWQDGYHTOB-APXLUKDGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16O6 |
| Molecular Weight | 352.30 g/mol |
| Exact Mass | 352.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/dccfb8c0-8546-11ee-b2ba-91a774dfb6fa.jpg "2D Structure of (3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-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 | 98.48% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.02% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.59% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.96% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.29% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.15% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.01% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.62% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.50% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.89% | 94.80% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.14% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.09% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.27% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.52% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.37% | 97.09% |
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.
| Crotalaria lachnophora |
| Ipomoea batatas |
| Neurolaena lobata |
| PubChem | 162999941 |
| LOTUS | LTS0255339 |
| wikiData | Q105188646 |