(2S,3S)-5-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine
| Internal ID | 34de51a1-a2c4-4c50-84fb-905018342211 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Benzo-1,4-dioxanes |
| IUPAC Name | (2S,3S)-5-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-7-prop-2-enyl-2,3-dihydro-1,4-benzodioxine |
| SMILES (Canonical) | CC1C(OC2=C(O1)C(=CC(=C2)CC=C)OC)C3=CC4=C(C(=C3)OC)OCO4 |
| SMILES (Isomeric) | C[C@H]1[C@@H](OC2=C(O1)C(=CC(=C2)CC=C)OC)C3=CC4=C(C(=C3)OC)OCO4 |
| InChI | InChI=1S/C21H22O6/c1-5-6-13-7-15(22-3)21-18(8-13)27-19(12(2)26-21)14-9-16(23-4)20-17(10-14)24-11-25-20/h5,7-10,12,19H,1,6,11H2,2-4H3/t12-,19+/m0/s1 |
| InChI Key | AJNWVNPCPRBVSI-HXPMCKFVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H22O6 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 4.40 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.76% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.94% | 92.62% |
| CHEMBL240 | Q12809 | HERG | 88.94% | 89.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.07% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.04% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.85% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.78% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.27% | 98.95% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.62% | 82.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.02% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.00% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.29% | 95.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.23% | 93.40% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.04% | 89.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.54% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.18% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.61% | 96.77% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.45% | 99.18% |
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.
| Eusideroxylon zwageri |
| Licaria chrysophylla |
| PubChem | 101833723 |
| LOTUS | LTS0185333 |
| wikiData | Q104913306 |