Ligand
Ligand Name:   Psoromic acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB1227 PubChem:   23725
Synonym(s):  
  •   parellic acid
  • 7299-11-8
  • nsc-92186
  • psoromic acid (parellic acid)
  • psoromicacid
  • chembl176570
  • nsc92186
  • 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11h-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid
  • 10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
  • 10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-1-benzo[b][1,4]benzodioxepincarboxylic acid
  • 11h-dibenzo(b,e)(1,4)dioxepin-6-carboxylic acid, 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-
  • 11h-dibenzo[b,e][1,4]dioxepin-6-carboxylic acid, 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-
  • 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11h-dibenzo[b,e][1,4]dioxepin-6-carboxylic acid
  • parellic acid, 3
  • nsc 92186
  • spectrum_000493
  • specplus_000286
  • spectrum2_000214
  • spectrum3_000160
  • spectrum4_001484
  • spectrum5_000187
  • nciopen2_009926
  • bspbio_001900
  • kbiogr_002087
  • kbioss_000973
  • cid_23725
  • mls000563148
  • divk1c_006382
  • spbio_000227
  • dib010
  • schembl2113679
  • chebi:92074
  • kbio1_001326
  • kbio2_000973
  • kbio2_003541
  • kbio2_006109
  • kbio3_001120
  • dtxsid70223264
  • hms2268l13
  • zinc1598047
  • bdbm50056939
  • ccg-38361
  • mfcd00046941
  • 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxodibenzo[b,f]1,4-dioxepin-6-carboxylic acid
  • ncgc00178916-01
  • smr000470881
  • ft-0700762
  • x6834
  • q27163869
  • 10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-1-carboxylic acid
  • 10-formyl-9-hydroxy-6-keto-3-methoxy-4,7-dimethyl-benzo[b][1,4]benzodioxepin-1-carboxylic acid
show 50 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL176570
Canonical SMILES:   COc1cc(C(O)=O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C
Standard 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)
Molecular Formula:   C18H14O8 Mol. Weight:   358.06888 logP:   2.85324
HBD:   2 HBA:   7
#Rotatable Bonds:   3 TPSA:   119.36

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Geranylgeranyl transferase type-2 subunit alpha Q08602 (PGTA_RAT) Rattus norvegicus (Rat) 4EHM PJA IC50 : 1400 nM PDBBind SHOW