[(1R,2S,3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl] acetate
Internal ID | 3e37749c-3b58-4839-9b6c-10826a45b425 |
Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
IUPAC Name | [(1R,2S,3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl] acetate |
SMILES (Canonical) | CC(CC1=CC2=C(C=C1)OCO2)C(C)C(C3=CC4=C(C=C3)OCO4)OC(=O)C |
SMILES (Isomeric) | C[C@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)[C@H](C3=CC4=C(C=C3)OCO4)OC(=O)C |
InChI | InChI=1S/C22H24O6/c1-13(8-16-4-6-18-20(9-16)26-11-24-18)14(2)22(28-15(3)23)17-5-7-19-21(10-17)27-12-25-19/h4-7,9-10,13-14,22H,8,11-12H2,1-3H3/t13-,14+,22-/m1/s1 |
InChI Key | JGKHKCJSHZISNL-ALLJEULLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H24O6 |
Molecular Weight | 384.40 g/mol |
Exact Mass | 384.15728848 g/mol |
Topological Polar Surface Area (TPSA) | 63.20 Ų |
XlogP | 4.80 |
There are no found synonyms. |
![2D Structure of [(1R,2S,3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl] acetate 2D Structure of [(1R,2S,3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s3r-14-bis13-benzodioxol-5-yl-23-dimethylbutyl-acetate.jpg)
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 | 98.55% | 96.77% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 97.90% | 94.80% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.54% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.99% | 91.11% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.64% | 99.17% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.77% | 85.30% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.69% | 92.62% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.01% | 94.73% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.63% | 90.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.95% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.95% | 86.33% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.36% | 95.50% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.63% | 95.89% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.92% | 96.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.89% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.07% | 95.89% |
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.
Magnolia ovata |
PubChem | 162923095 |
LOTUS | LTS0027921 |
wikiData | Q105127478 |