PDB CCD ID: | PJA |
Number of entries in BioLiP: | 1 |
Chemical formula: | C18 H14 O8 |
InChI: | InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22) |
InChIKey: | FUCWJKJZOHOLEO-UHFFFAOYSA-N |
SMILES: | Software | SMILES |
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ACDLabs 12.01 | O=C(O)c1c2Oc3c(C(=O)Oc2c(c(OC)c1)C)c(cc(O)c3C=O)C | CACTVS 3.370 | COc1cc(C(O)=O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C | OpenEye OEToolkits 1.7.6 | Cc1cc(c(c2c1C(=O)Oc3c(c(cc(c3O2)C(=O)O)OC)C)C=O)O |
|
Name: | 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid; Psoromic acid |
ChEMBL: | CHEMBL176570 |
ZINC: | ZINC000001598047 |