Covpdb









Ligand
Ligand Name:   hypothemycin
Ligand Type:   non-polymer
Ligand ID:   COVPDB914 PubChem:   9929643
Synonym(s):  
  •   chebi:83275
  • (1ar,8s,13s,14s,15ar)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6h-oxireno[k][2]benzoxacyclotetradecine-6,12(1ah)-dione
  • 76958-67-3
  • aigialomycin a
  • (1ar,8s,10z,13s,14s,15ar)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6h-oxireno[k][2]benzoxacyclotetradecine-6,12(1ah)-dione
  • hypothemicin
  • chembl471474
  • schembl10187414
  • dtxsid301017784
  • bdbm50129131
  • zinc34034438
  • db07905
  • q27097139
  • hypothemycin, from hypomyces trichothecoides, >=98% (hplc)
show 13 synonym(s)
DrugBank:   DB07905 ChEMBL:   CHEMBL471474
Canonical SMILES:   Oc1cc(OC)cc(c12)[C@@H]3[C@H](O3)C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
Standard InChI:   InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1
Molecular Formula:   C19H22O8 Mol. Weight:   378.13147 logP:   1.0269
HBD:   3 HBA:   8
#Rotatable Bonds:   1 TPSA:   125.82

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Mitogen-activated protein kinase 1 P63086 (MK01_RAT) Rattus norvegicus (Rat) 3C9W HMY
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