4-(3,4-Dihydroxyphenyl)-5-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-7-methoxycoumarin
Internal ID | 3f6f5761-f74d-46dd-92ef-4a0bae21c7f7 |
Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
IUPAC Name | 4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one |
SMILES (Canonical) | COC1=CC2=C(C(=CC(=O)O2)C3=CC(=C(C=C3)O)O)C(=C1)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O |
SMILES (Isomeric) | COC1=CC2=C(C(=CC(=O)O2)C3=CC(=C(C=C3)O)O)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O |
InChI | InChI=1S/C27H30O15/c1-37-11-5-16-20(12(7-19(31)40-16)10-2-3-13(28)14(29)4-10)17(6-11)41-27-25(36)23(34)22(33)18(42-27)9-39-26-24(35)21(32)15(30)8-38-26/h2-7,15,18,21-30,32-36H,8-9H2,1H3/t15-,18-,21+,22-,23+,24-,25-,26+,27-/m1/s1 |
InChI Key | GXDJGKMWLJOJFR-WUSKNVGPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H30O15 |
Molecular Weight | 594.50 g/mol |
Exact Mass | 594.15847025 g/mol |
Topological Polar Surface Area (TPSA) | 234.00 Ų |
XlogP | -1.90 |
4-(3,4-Dihydroxyphenyl)-5-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-7-methoxycoumarin |
4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one |
Compound NP-002739 |
DTXSID001347847 |
AKOS040736246 |
4-(3,4-Dihydroxyphenyl)-7-methoxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one |
![2D Structure of 4-(3,4-Dihydroxyphenyl)-5-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-7-methoxycoumarin 2D Structure of 4-(3,4-Dihydroxyphenyl)-5-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-7-methoxycoumarin](https://plantaedb.com/storage/docs/compounds/2023/11/4-34-dihydroxyphenyl-5-6-o-beta-d-xylopyranosyl-beta-d-glucopyranosyloxy-7-methoxycoumarin.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 | 99.70% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 98.07% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.32% | 94.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.03% | 85.14% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.72% | 99.15% |
CHEMBL220 | P22303 | Acetylcholinesterase | 95.40% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.49% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 92.51% | 91.49% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.66% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.81% | 97.09% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.68% | 83.82% |
CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 89.43% | 95.53% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.77% | 95.83% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.83% | 86.92% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.56% | 95.89% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.26% | 80.78% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 86.12% | 95.93% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.32% | 90.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.07% | 96.77% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.98% | 96.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.85% | 94.73% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.30% | 99.17% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.54% | 92.62% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.47% | 95.78% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.44% | 95.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.34% | 99.23% |
CHEMBL1907 | P15144 | Aminopeptidase N | 81.95% | 93.31% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.83% | 90.71% |
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.
Coutarea hexandra |
Exostema caribaeum |
Hintonia latiflora |
PubChem | 14134097 |
LOTUS | LTS0064136 |
wikiData | Q103815889 |