Covpdb









Ligand
Ligand Name:   Britannin
Ligand Type:   non-polymer
Ligand ID:   COVPDB1476 PubChem:   14466541
Synonym(s):  
  •   33627-28-0
  • [(3as,5r,5as,6s,8s,8as,9s,9ar)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3ah-azuleno[6,5-b]furan-6-yl] acetate
  • chembl1165708
  • schembl16677163
  • hy-n3005
  • zinc5722322
  • akos037514495
  • ac-31292
  • cs-0022906
  • (3ar)-3-methylene-4abeta,8alpha-dimethyl-5beta-hydroxy-4alpha,7alpha-diacetoxy-3aalpha,4,4a,5,6,7,7aalpha,8,9,9abeta-decahydroazuleno[6,5-b]furan-2(3h)-one
show 9 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1165708
Canonical SMILES:   O[C@H]1C[C@H](OC(=O)C)[C@H]([C@@]12C)[C@H](C)C[C@H]3[C@@H](C(C(O3)=O)=C)[C@@H]2OC(=O)C
Standard InChI:   InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1
Molecular Formula:   C19H26O7 Mol. Weight:   366.16785 logP:   1.3745
HBD:   1 HBA:   7
#Rotatable Bonds:   2 TPSA:   99.13

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Kelch-like ECH-associated protein 1 Q14145 (KEAP1_HUMAN) Homo sapiens (Human) 5GIT XXT
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