[3-(Acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)butyl] acetate
Internal ID | 1f484cd0-2eb0-487d-9579-8324c8dd64a6 |
Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
IUPAC Name | [3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)butyl] acetate |
SMILES (Canonical) | CC(=O)OCC(CC1=CC2=C(C=C1)OCO2)C(CC3=CC(=C(C(=C3)OC)O)OC)COC(=O)C |
SMILES (Isomeric) | CC(=O)OCC(CC1=CC2=C(C=C1)OCO2)C(CC3=CC(=C(C(=C3)OC)O)OC)COC(=O)C |
InChI | InChI=1S/C25H30O9/c1-15(26)31-12-19(7-17-5-6-21-22(9-17)34-14-33-21)20(13-32-16(2)27)8-18-10-23(29-3)25(28)24(11-18)30-4/h5-6,9-11,19-20,28H,7-8,12-14H2,1-4H3 |
InChI Key | MUMXMGJVVACIFK-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H30O9 |
Molecular Weight | 474.50 g/mol |
Exact Mass | 474.18898253 g/mol |
Topological Polar Surface Area (TPSA) | 110.00 Ų |
XlogP | 3.80 |
There are no found synonyms. |
![2D Structure of [3-(Acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)butyl] acetate 2D Structure of [3-(Acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)butyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-acetyloxymethyl-2-13-benzodioxol-5-ylmethyl-4-4-hydroxy-35-dimethoxyphenylbutyl-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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.65% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.82% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.55% | 96.77% |
CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.31% | 92.62% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.79% | 99.17% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.03% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.20% | 86.33% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.57% | 96.00% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.41% | 89.50% |
CHEMBL2535 | P11166 | Glucose transporter | 85.60% | 98.75% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.41% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.11% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.49% | 94.00% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.76% | 94.80% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.17% | 95.50% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.12% | 90.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.50% | 94.73% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.25% | 93.24% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.13% | 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.
Justicia procumbens |
PubChem | 85227215 |
LOTUS | LTS0241638 |
wikiData | Q105172574 |