13-Hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one
| Internal ID | 099f5155-eb70-442a-8105-a150a44e5c3b |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones |
| IUPAC Name | 13-hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)CCC3C2(C(=O)C4=C(O3)C=C5C(=C4)C=CO5)O)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)CCC3C2(C(=O)C4=C(O3)C=C5C(=C4)C=CO5)O)OC |
| InChI | InChI=1S/C21H18O6/c1-24-17-8-11-3-4-19-21(23,14(11)9-18(17)25-2)20(22)13-7-12-5-6-26-15(12)10-16(13)27-19/h5-10,19,23H,3-4H2,1-2H3 |
| InChI Key | OQUXSJDSDHAMOY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 78.10 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 13-Hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/e3f6a6b0-824f-11ee-9412-09619b030f82.jpg "2D Structure of 13-Hydroxy-16,17-dimethoxy-2,6-dioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.34% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.34% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.03% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.35% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.94% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.86% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.42% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.98% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.89% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.43% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.17% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.93% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.62% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.92% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.80% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.67% | 90.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.23% | 82.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.00% | 99.17% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.63% | 92.38% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.02% | 94.03% |
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.
| Neorautanenia mitis |
| PubChem | 75048861 |
| LOTUS | LTS0234025 |
| wikiData | Q105197255 |