4-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]benzene-1,2-diol
| Internal ID | df9ea0a2-eefd-47cb-8a52-c5a40302a84b |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | 4-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]benzene-1,2-diol |
| SMILES (Canonical) | CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC3=C(C=C2)OCO3 |
| SMILES (Isomeric) | C[C@H](CC1=CC(=C(C=C1)O)O)[C@H](C)CC2=CC3=C(C=C2)OCO3 |
| InChI | InChI=1S/C19H22O4/c1-12(7-14-3-5-16(20)17(21)9-14)13(2)8-15-4-6-18-19(10-15)23-11-22-18/h3-6,9-10,12-13,20-21H,7-8,11H2,1-2H3/t12-,13-/m1/s1 |
| InChI Key | QCBADAYUZALFHP-CHWSQXEVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O4 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 4-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]benzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4-2r3r-4-13-benzodioxol-5-yl-23-dimethylbutylbenzene-12-diol.jpg "2D Structure of 4-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]benzene-1,2-diol")
| 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 | 98.23% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.37% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.67% | 96.77% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.49% | 91.49% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.81% | 94.80% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.64% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.20% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.49% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.90% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.42% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.64% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.75% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.34% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.04% | 95.56% |
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.
| Myristica fragrans |
| PubChem | 14521873 |
| LOTUS | LTS0217068 |
| wikiData | Q105218129 |