[5-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-3,4-dihydroxyoxolan-3-yl]methyl acetate
Internal ID | 458bd5fb-e262-4f41-9641-5da51a622b8d |
Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
IUPAC Name | [5-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-3,4-dihydroxyoxolan-3-yl]methyl acetate |
SMILES (Canonical) | CC(=O)OCC1(COC(C1O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O |
SMILES (Isomeric) | CC(=O)OCC1(COC(C1O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O |
InChI | InChI=1S/C28H26O12/c1-13(29)36-10-28(32)11-37-27(25(28)30)40-24-16-8-20(34-3)19(33-2)7-15(16)22(23-17(24)9-35-26(23)31)14-4-5-18-21(6-14)39-12-38-18/h4-8,25,27,30,32H,9-12H2,1-3H3 |
InChI Key | UOOSHUGMIURKRC-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H26O12 |
Molecular Weight | 554.50 g/mol |
Exact Mass | 554.14242626 g/mol |
Topological Polar Surface Area (TPSA) | 148.00 Ų |
XlogP | 2.20 |
There are no found synonyms. |
![2D Structure of [5-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-3,4-dihydroxyoxolan-3-yl]methyl acetate 2D Structure of [5-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-3,4-dihydroxyoxolan-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7d8981d0-84b2-11ee-9b5d-91881d267b8f.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.53% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.22% | 94.45% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.12% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.64% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.16% | 86.33% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 95.99% | 92.62% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.65% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.25% | 95.56% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.45% | 94.80% |
CHEMBL2535 | P11166 | Glucose transporter | 90.52% | 98.75% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.98% | 97.28% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.89% | 94.00% |
CHEMBL240 | Q12809 | HERG | 89.26% | 89.76% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.96% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.81% | 100.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.57% | 95.17% |
CHEMBL5028 | O14672 | ADAM10 | 84.34% | 97.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.90% | 99.23% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.30% | 91.19% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.24% | 96.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.23% | 92.94% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.96% | 99.17% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.68% | 89.62% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.38% | 97.14% |
CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.26% | 97.50% |
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 | 13873815 |
LOTUS | LTS0119645 |
wikiData | Q105276496 |