Covpdb









Ligand
Ligand Name:   SC1982
Ligand Type:   non-polymer
Ligand ID:   COVPDB1177 PubChem:   5321010
Synonym(s):  
  •   oridonin
  • 28957-04-2
  • isodonol
  • oridonine
  • unii-0apj98uclq
  • rubescensin a
  • 0apj98uclq
  • rubescensin
  • oridonin a
  • kaur-16-en-15-one, 7,20-epoxy-1,6,7,14-tetrahydroxy-, (1alpha,6beta,7alpha,14r)-
  • nsc 250682
  • curator_000006
  • chembl1164920
  • schembl19217133
  • chebi:138236
  • hy-n0004
  • zinc12661785
  • (14r)-7-alpha,20-epoxy-1-alpha,6-beta,7,14-tetrahydroxykaur-16-en-15-one
  • akos025310967
  • ccg-208386
  • (1-alpha,6-beta,7-alpha,14r)-7,20-epoxy-1,6,7,14-tetrahydroxykaur-16-en-15-one
  • as-15421
  • p269
  • ab0016908
  • cs-0007086
  • 957o042
  • q27236543
  • 7?,20-epoxy-1?,6?,7,14-tetrahydroxykaur-16-en-15-one
  • (1alpha,6beta,7alpha,14r)-7,20-epoxy-1,6,7,14-tetrahydroxykaur-16-en-15-one
  • kaur-16-en-15-one, 7,20-epoxy-1,6,7,14-tetrahydroxy-, (1a,6b,7a,14r)-
  • kaur-16-en-15-one, 7-alpha,20-epoxy-1-alpha,6-beta,7,14-tetrahydroxy-, (14r)-
  • (1alpha,5beta,6beta,7alpha,8alpha,9beta,10alpha,13alpha,14r)-1,6,7,14-tetrahydroxy-7,20-epoxykaur-16-en-15-one
  • (1s,2s,5s,8r,9s,10s,11r,15s,18r)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
show 32 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1164920
Canonical SMILES:   O[C@H]1CCC(C)(C)[C@H]([C@]123)[C@H](O)[C@@](O)(OC2)[C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)C5=O
Standard InChI:   InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1
Molecular Formula:   C20H28O6 Mol. Weight:   364.1886 logP:   0.3756
HBD:   4 HBA:   6
#Rotatable Bonds:   0 TPSA:   107.22

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Protein S100-B P02638 (S100B_BOVIN) Bos taurus (Bovine) 4PE7 ODN
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