(2S,3S)-5-methoxy-3-methyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
| Internal ID | 6ee78d83-a3f4-4255-8e78-3f4311ec2997 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes |
| IUPAC Name | (2S,3S)-5-methoxy-3-methyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde |
| SMILES (Canonical) | CC1C(OC2=C(O1)C(=CC(=C2)C=O)OC)C3=CC(=C(C(=C3)OC)OC)OC |
| SMILES (Isomeric) | C[C@H]1[C@@H](OC2=C(O1)C(=CC(=C2)C=O)OC)C3=CC(=C(C(=C3)OC)OC)OC |
| InChI | InChI=1S/C20H22O7/c1-11-18(13-8-15(23-3)19(25-5)16(9-13)24-4)27-17-7-12(10-21)6-14(22-2)20(17)26-11/h6-11,18H,1-5H3/t11-,18+/m0/s1 |
| InChI Key | QXUIUNFQZDLKHB-BBATYDOGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O7 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 72.40 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.14% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.97% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.08% | 91.11% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.74% | 92.98% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.49% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.55% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.66% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.11% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.88% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.90% | 94.73% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 82.60% | 96.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.95% | 89.00% |
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.
| Nicotiana tabacum |
| PubChem | 60143293 |
| LOTUS | LTS0078804 |
| wikiData | Q105229897 |