(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
| Internal ID | dac57656-7dd3-4a3b-95ae-269bd540ef46 |
| Taxonomy | Lignans, neolignans and related compounds > Aryltetralin lignans |
| IUPAC Name | (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC4=C(C=C3)OCO4)OC)OC)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC4=C(C=C3)OCO4)OC)OC)C |
| InChI | InChI=1S/C21H22O5/c1-11-12(2)21(22)15-9-18(24-4)17(23-3)8-14(15)20(11)13-5-6-16-19(7-13)26-10-25-16/h5-9,11-12,20H,10H2,1-4H3/t11-,12-,20+/m0/s1 |
| InChI Key | AQILVQJBVWGDOL-JOOBJXAISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H22O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 4.20 |
| 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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.46% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 92.53% | 96.86% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.38% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 91.72% | 82.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.20% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.65% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.65% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.48% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.23% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.64% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.54% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.89% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.57% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.03% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.22% | 94.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.50% | 80.96% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.29% | 100.00% |
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.
| Aristolochia holostylis |
| Virola elongata |
| PubChem | 13845955 |
| LOTUS | LTS0215248 |
| wikiData | Q104916853 |