Praecoxin A
| Internal ID | 36c4970e-13b6-4c59-b1f6-0bde5c95c7c0 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 2-[(7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl)oxy]-3,4,5-trihydroxybenzoic acid |
| SMILES (Canonical) | C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C41H28O27/c42-12-1-7-20(29(53)24(12)48)21-10(5-16(26(50)30(21)54)64-32-11(36(56)57)4-15(45)25(49)31(32)55)37(58)63-6-17-33(66-38(7)59)34-35(41(62)65-17)68-40(61)9-3-14(44)23(47)28(52)19(9)18-8(39(60)67-34)2-13(43)22(46)27(18)51/h1-5,17,33-35,41-55,62H,6H2,(H,56,57) |
| InChI Key | KBZKILXBWBDWAU-UHFFFAOYSA-N |
| Popularity | 249 references in papers |
| Molecular Formula | C41H28O27 |
| Molecular Weight | 952.60 g/mol |
| Exact Mass | 952.08179561 g/mol |
| Topological Polar Surface Area (TPSA) | 464.00 Ų |
| XlogP | 1.30 |
| 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 | 97.55% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.70% | 89.63% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.98% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.76% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.48% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.70% | 91.49% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.43% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.95% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.28% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.03% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 88.20% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.03% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.24% | 95.50% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.67% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.61% | 96.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.56% | 83.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.65% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.69% | 89.00% |
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.
| Alnus hirsuta |
| Alnus japonica |
| Juglans regia |
| Platycarya strobilacea |
| Pleroma semidecandrum |
| Stachyurus praecox |
| PubChem | 14777391 |
| LOTUS | LTS0093811 |
| wikiData | Q105138631 |