Isochestanin
| Internal ID | d1de8912-cbce-47bf-9a71-6f9f481516b5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[4-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C40H42O26/c41-8-23-26(51)28(53)31(56)39(62-23)65-35-17(44)1-12(2-18(35)45)10-60-37(58)14-5-21(48)34(22(49)6-14)64-33-15(7-16(43)25(50)30(33)55)38(59)61-11-13-3-19(46)36(20(47)4-13)66-40-32(57)29(54)27(52)24(9-42)63-40/h1-7,23-24,26-29,31-32,39-57H,8-11H2 |
| InChI Key | UJJJMPAJSVUXAT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H42O26 |
| Molecular Weight | 938.70 g/mol |
| Exact Mass | 938.19643144 g/mol |
| Topological Polar Surface Area (TPSA) | 443.00 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 | 98.53% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.25% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.70% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.30% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 91.27% | 90.71% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.30% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.10% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.11% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.97% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.88% | 94.42% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.16% | 97.21% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.97% | 85.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.93% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.77% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.10% | 95.50% |
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.
| Castanea mollissima |
| PubChem | 14057205 |
| LOTUS | LTS0103031 |
| wikiData | Q105273981 |