methyl (3R)-3-(3,4-dihydroxyphenyl)-3-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]propanoate
Internal ID | dcc7b4e4-b647-42b5-b1c1-47dd697ab83b |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins |
IUPAC Name | methyl (3R)-3-(3,4-dihydroxyphenyl)-3-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]propanoate |
SMILES (Canonical) | COC(=O)CC(C1=CC(=C(C=C1)O)O)C2=C(C=C(C3=C2OC(C(C3)O)C4=CC(=C(C=C4)O)O)O)O |
SMILES (Isomeric) | COC(=O)C[C@H](C1=CC(=C(C=C1)O)O)C2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O |
InChI | InChI=1S/C25H24O10/c1-34-22(33)9-13(11-2-4-15(26)18(29)6-11)23-20(31)10-17(28)14-8-21(32)24(35-25(14)23)12-3-5-16(27)19(30)7-12/h2-7,10,13,21,24,26-32H,8-9H2,1H3/t13-,21+,24-/m1/s1 |
InChI Key | QNAHIWNQXWCADO-SALVZIAXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H24O10 |
Molecular Weight | 484.50 g/mol |
Exact Mass | 484.13694696 g/mol |
Topological Polar Surface Area (TPSA) | 177.00 Ų |
XlogP | 2.20 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.62% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.18% | 96.09% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.72% | 83.82% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.61% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 90.77% | 94.73% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.11% | 94.45% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.41% | 99.15% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 89.10% | 91.49% |
CHEMBL2535 | P11166 | Glucose transporter | 87.81% | 98.75% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.17% | 99.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.01% | 89.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 84.74% | 90.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.53% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.13% | 95.56% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.13% | 96.00% |
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.
Smilax china |
PubChem | 101443796 |
LOTUS | LTS0139227 |
wikiData | Q105224293 |