[(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate
Internal ID | 148b20d8-9614-41c9-9c85-ec5a67f2e74e |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
IUPAC Name | [(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate |
SMILES (Canonical) | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC=C(C=C7)O |
SMILES (Isomeric) | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC=C(C=C7)O |
InChI | InChI=1S/C37H30O14/c38-18-5-1-15(2-6-18)37(48)50-29-13-20-23(42)14-27(46)31(36(20)51-34(29)16-3-7-21(40)24(43)9-16)32-30-26(45)11-19(39)12-28(30)49-35(33(32)47)17-4-8-22(41)25(44)10-17/h1-12,14,29,32-35,38-47H,13H2/t29-,32+,33+,34+,35+/m0/s1 |
InChI Key | VHPDCVNZJKAHEU-PHVQQNHDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H30O14 |
Molecular Weight | 698.60 g/mol |
Exact Mass | 698.16355563 g/mol |
Topological Polar Surface Area (TPSA) | 247.00 Ų |
XlogP | 4.20 |
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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.03% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.91% | 91.11% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.31% | 83.82% |
CHEMBL3194 | P02766 | Transthyretin | 95.19% | 90.71% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
CHEMBL2535 | P11166 | Glucose transporter | 93.85% | 98.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.93% | 89.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 90.33% | 90.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.95% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.83% | 99.17% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 87.91% | 96.37% |
CHEMBL2581 | P07339 | Cathepsin D | 87.11% | 98.95% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.76% | 99.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.62% | 95.89% |
CHEMBL236 | P41143 | Delta opioid receptor | 84.52% | 99.35% |
CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.67% | 97.53% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.16% | 89.67% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.82% | 95.78% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.81% | 83.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.51% | 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.
Hamamelis virginiana |
PubChem | 10676182 |
LOTUS | LTS0242960 |
wikiData | Q105286549 |