(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-6,7-dimethoxy-2,3-dimethyl-3H-naphthalen-1-one
| Internal ID | ba3588c6-e9d4-46c2-9d3a-131b04ab3068 |
| Taxonomy | Lignans, neolignans and related compounds > Aryltetralin lignans |
| IUPAC Name | (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2,4-dihydroxy-6,7-dimethoxy-2,3-dimethyl-3H-naphthalen-1-one |
| SMILES (Canonical) | CC1C(C(=O)C2=CC(=C(C=C2C1(C3=CC4=C(C=C3)OCO4)O)OC)OC)(C)O |
| SMILES (Isomeric) | C[C@H]1[C@@](C(=O)C2=CC(=C(C=C2[C@]1(C3=CC4=C(C=C3)OCO4)O)OC)OC)(C)O |
| InChI | InChI=1S/C21H22O7/c1-11-20(2,23)19(22)13-8-16(25-3)17(26-4)9-14(13)21(11,24)12-5-6-15-18(7-12)28-10-27-15/h5-9,11,23-24H,10H2,1-4H3/t11-,20+,21-/m0/s1 |
| InChI Key | HFVJPDBHLXAZNH-JPXSGTFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O7 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 2.20 |
| 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 | 98.40% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.61% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.17% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.37% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.11% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.04% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.00% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.25% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.76% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.98% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.13% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.61% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.37% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.99% | 92.94% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.98% | 82.67% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 84.29% | 96.86% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.59% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.84% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.72% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.86% | 90.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.33% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.05% | 99.23% |
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.
| Virola elongata |
| PubChem | 14655056 |
| LOTUS | LTS0021476 |
| wikiData | Q105027563 |