Castacrenin B
| Internal ID | e79c4eea-1591-4f87-a0f1-d796c7652659 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 6,7,13,14-tetrahydroxy-5-[3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione |
| SMILES (Canonical) | C1=C2C3=C(C(=C1O)O)OC(=O)C4=C3C(=C(C(=C4C5=C6C(=C(C(=C5O)O)O)C7C(C(C(C(O7)CO)O)O)OC6=O)O)O)OC2=O |
| SMILES (Isomeric) | C1=C2C3=C(C(=C1O)O)OC(=O)C4=C3C(=C(C(=C4C5=C6C(=C(C(=C5O)O)O)C7C(C(C(C(O7)CO)O)O)OC6=O)O)O)OC2=O |
| InChI | InChI=1S/C27H18O17/c28-2-5-14(31)19(36)24-23(41-5)12-11(27(40)44-24)8(15(32)18(35)17(12)34)7-10-9-6-3(25(38)42-22(9)20(37)16(7)33)1-4(29)13(30)21(6)43-26(10)39/h1,5,14,19,23-24,28-37H,2H2 |
| InChI Key | JTTVTHBGPVZKHW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H18O17 |
| Molecular Weight | 614.40 g/mol |
| Exact Mass | 614.05439910 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | -0.50 |
| DTXSID501317732 |
| 173429-80-6 |
| 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% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.91% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.79% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.31% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.53% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.27% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.98% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.94% | 89.34% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.15% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.63% | 99.23% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.12% | 91.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.94% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.77% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.91% | 94.45% |
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 crenata |
| PubChem | 85262147 |
| LOTUS | LTS0071962 |
| wikiData | Q105134993 |