Castacrenin E
| Internal ID | f8d929fb-75af-4bc2-b280-9d7900e539be |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 7,8,9,12,13,14,25,26,27,30,31,32,35,40,41-pentadecahydroxy-4,17,22,36,48,51-hexaoxo-3,18,21,38,47,50-hexaoxaundecacyclo[27.17.3.334,46.02,20.05,10.011,16.023,28.033,49.037,45.039,44.037,52]dopentaconta-5,7,9,11,13,15,23,25,27,29(49),30,32,34,39(44),40,42-hexadecaene-43-carboxylic acid |
| SMILES (Canonical) | C1C2C(C3C4C5C6=C(C(=C(C=C6C(=O)O)O)O)OC57C(C(=C(C7=O)O)C8=C(C(=C(C(=C8C(=O)O3)C9=C(C(=C(C=C9C(=O)O2)O)O)O)O)O)O)C(=O)O4)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C3C4C5C6=C(C(=C(C=C6C(=O)O)O)O)OC57C(C(=C(C7=O)O)C8=C(C(=C(C(=C8C(=O)O3)C9=C(C(=C(C=C9C(=O)O2)O)O)O)O)O)O)C(=O)O4)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C47H28O29/c48-10-2-7-15(29(56)25(10)52)16-8(3-11(49)26(53)30(16)57)44(68)73-36-14(5-71-42(7)66)72-43(67)9-4-12(50)27(54)31(58)17(9)19-21-20(33(60)35(62)32(19)59)22-24-46(70)74-38(39(36)75-45(21)69)23-18-6(41(64)65)1-13(51)28(55)37(18)76-47(23,24)40(63)34(22)61/h1-4,14,23-24,36,38-39,48-62H,5H2,(H,64,65) |
| InChI Key | IPFQZCIOMMYBJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H28O29 |
| Molecular Weight | 1056.70 g/mol |
| Exact Mass | 1056.07162485 g/mol |
| Topological Polar Surface Area (TPSA) | 499.00 Ų |
| XlogP | 0.90 |
| DTXSID601317692 |
| 200435-29-6 |
| 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 | 98.91% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.82% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.55% | 93.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 92.50% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.35% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.98% | 94.42% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.82% | 96.38% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.64% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.37% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.67% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.39% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 84.43% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.00% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.90% | 93.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.84% | 91.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.74% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.50% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.31% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.36% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.51% | 93.56% |
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.
| Castanea crenata |
| PubChem | 131751206 |
| LOTUS | LTS0003853 |
| wikiData | Q105117225 |