(2R,3S,3aR,5R,6R,7aS)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5,6,7-hexahydro-1-benzofuran-6,7a-diol
| Internal ID | d44cb280-8c41-4e3c-8811-56481f9943a6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | (2R,3S,3aR,5R,6R,7aS)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5,6,7-hexahydro-1-benzofuran-6,7a-diol |
| SMILES (Canonical) | CC1C(OC2(C1(CC(C(C2)O)OC)CC=C)O)C3=CC(=C(C=C3)OC)OC |
| SMILES (Isomeric) | C[C@@H]1[C@@H](O[C@@]2([C@@]1(C[C@H]([C@@H](C2)O)OC)CC=C)O)C3=CC(=C(C=C3)OC)OC |
| InChI | InChI=1S/C21H30O6/c1-6-9-20-12-18(26-5)15(22)11-21(20,23)27-19(13(20)2)14-7-8-16(24-3)17(10-14)25-4/h6-8,10,13,15,18-19,22-23H,1,9,11-12H2,2-5H3/t13-,15-,18-,19-,20-,21+/m1/s1 |
| InChI Key | IRQUJSYHHRWLLC-UIROFNFVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O6 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 2.40 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.62% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.99% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.29% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.28% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.93% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.74% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.67% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.63% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.85% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.41% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.05% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.93% | 95.89% |
| CHEMBL240 | Q12809 | HERG | 81.86% | 89.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.82% | 94.00% |
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.
| Ocotea porosa |
| PubChem | 101663189 |
| LOTUS | LTS0096666 |
| wikiData | Q105119039 |