(2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoic acid
Internal ID | 20083539-5e13-484d-b6fd-e3c20aeacd24 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | (2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoic acid |
SMILES (Canonical) | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O |
SMILES (Isomeric) | C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
InChI | InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-5-2-11(7-15(16)28)3-6-19(29)35-17(23(33)34)9-12-1-4-13(26)14(27)8-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18+,20+,21-,22+,24+/m0/s1 |
InChI Key | MRIIYMYNFFDCQF-IWDMAWHXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C24H26O13 |
Molecular Weight | 522.50 g/mol |
Exact Mass | 522.13734088 g/mol |
Topological Polar Surface Area (TPSA) | 224.00 Ų |
XlogP | 0.60 |
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 | 99.01% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.87% | 91.11% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.12% | 96.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.03% | 99.17% |
CHEMBL3194 | P02766 | Transthyretin | 94.78% | 90.71% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.33% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.17% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.49% | 83.82% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.52% | 95.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.43% | 95.56% |
CHEMBL1255126 | O15151 | Protein Mdm4 | 84.36% | 90.20% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.23% | 99.15% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.07% | 95.89% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.43% | 94.73% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.18% | 86.92% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.27% | 97.09% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.27% | 91.71% |
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.
Helicteres isora |
PubChem | 10815866 |
LOTUS | LTS0266107 |
wikiData | Q105170604 |