9-(1,3-benzodioxol-5-yl)-4-[3,4-dimethoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Internal ID | f5ec2a82-ce04-4783-b826-93bf62d0fdac |
Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
IUPAC Name | 9-(1,3-benzodioxol-5-yl)-4-[3,4-dimethoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one |
SMILES (Canonical) | COC1C(COC(C1OC)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)OC7C(C(C(C(O7)CO)O)O)O |
SMILES (Isomeric) | COC1C(COC(C1OC)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)OC7C(C(C(C(O7)CO)O)O)O |
InChI | InChI=1S/C34H38O16/c1-40-19-8-15-16(9-20(19)41-2)29(17-11-44-32(39)25(17)24(15)14-5-6-18-21(7-14)47-13-46-18)50-34-31(43-4)30(42-3)23(12-45-34)49-33-28(38)27(37)26(36)22(10-35)48-33/h5-9,22-23,26-28,30-31,33-38H,10-13H2,1-4H3 |
InChI Key | DDUSFSKGAHCYFG-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H38O16 |
Molecular Weight | 702.70 g/mol |
Exact Mass | 702.21598512 g/mol |
Topological Polar Surface Area (TPSA) | 200.00 Ų |
XlogP | 1.40 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.36% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.08% | 91.49% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.02% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 96.93% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.91% | 89.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.41% | 96.77% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.28% | 94.80% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.00% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.94% | 86.33% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.88% | 92.62% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.92% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.61% | 97.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.57% | 94.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.42% | 99.17% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.31% | 100.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.03% | 96.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.26% | 96.21% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.13% | 97.28% |
CHEMBL1907 | P15144 | Aminopeptidase N | 83.89% | 93.31% |
CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.62% | 97.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.25% | 97.14% |
CHEMBL2535 | P11166 | Glucose transporter | 80.12% | 98.75% |
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.
Flacourtia indica |
PubChem | 14825498 |
LOTUS | LTS0222689 |
wikiData | Q104976863 |