(6S,7S,8R)-8-(3,4-dimethoxyphenyl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one
| Internal ID | b898c9f7-2efb-4d1c-b75f-06a33fde43db |
| Taxonomy | Lignans, neolignans and related compounds > Aryltetralin lignans |
| IUPAC Name | (6S,7S,8R)-8-(3,4-dimethoxyphenyl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one |
| SMILES (Canonical) | CC1C(C(=O)C2=CC3=C(C=C2C1C4=CC(=C(C=C4)OC)OC)OCO3)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C(=O)C2=CC3=C(C=C2[C@H]1C4=CC(=C(C=C4)OC)OC)OCO3)C |
| InChI | InChI=1S/C21H22O5/c1-11-12(2)21(22)15-9-19-18(25-10-26-19)8-14(15)20(11)13-5-6-16(23-3)17(7-13)24-4/h5-9,11-12,20H,10H2,1-4H3/t11-,12+,20-/m1/s1 |
| InChI Key | QJKIOLPHXOZLDC-XAAFQQQXSA-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. |
![2D Structure of (6S,7S,8R)-8-(3,4-dimethoxyphenyl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/6s7s8r-8-34-dimethoxyphenyl-67-dimethyl-78-dihydro-6h-benzof13benzodioxol-5-one.jpg "2D Structure of (6S,7S,8R)-8-(3,4-dimethoxyphenyl)-6,7-dimethyl-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.70% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.25% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.03% | 91.11% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 91.73% | 96.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 90.84% | 82.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.27% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.00% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.04% | 89.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.95% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.69% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.50% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.00% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.98% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.62% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.77% | 90.71% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.68% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.34% | 92.62% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.79% | 92.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.33% | 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.
| Aristolochia holostylis |
| PubChem | 14034478 |
| LOTUS | LTS0131197 |
| wikiData | Q105222725 |