General Information of the Compound
Compound ID
CP0047927
Compound Name
3en3hg4wsw
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Synonyms
(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
(8xi,9xi,14xi)-17,21-dihydroxypregna-1,4-diene-3,11,20-trione
1,2-Dehydrocortisone
1,4-Pregnadiene-17-alpha,21-diol-3,11,20-trione
1,4-Pregnadiene-17.alpha.,21-diol-3,11,20-trione
1,4-Pregnadiene-17alpha,21-diol-3,11,20-trione
1-Cortisone
1-Dehydrocortisone
17,21-Dihydroxypregna-1,4-diene-3,11,20-trione
17alpha,21-Dihydroxy-1,4-pregnadiene-3,11,20-trione
Adasone
Ancortone
Apo-Prednisone
Bicortone
Cartancyl
Colisone
Cortan
Cortidelt
Cotone
Dacorten
Dacortin
Decortancyl
Decortin
Decortisyl
Dehydrocortisone
Dekortin
Dellacort
Dellacort A
Delta E
Delta EDelta cortelan
Delta(sup 1)-Cortisone
Delta(sup 1)-Dehydrocortisone
Delta(sup1)-Cortisone
Delta-1-Cortisone
Delta-1-Dehydrocortisone
Delta-Cortelan
Delta-Cortisone
Delta-Cortone
Delta-Dome
Delta-E
Delta1-Cortisone
Delta1-Dehydrocortisone
Deltacortene
Deltacortisone
Deltacortone
Deltasone
Deltasone, Liquid Pred, Orasone, Adasone, Deltacortisone,Prednisone
Deltison
Deltisona
Deltisone
Deltra
Di-Adreson
Diadreson
Econosone
Encorton
Encortone
Enkortolon
Enkorton
Fiasone
Hostacortin
In-Sone
Incocortyl
Juvason
Kortancyl
Liquid Pred
Lisacort
Lodotra
Me-Korti
Metacortandracin
Meticortelone (TN)
Meticorten
Meticorten (TN)
Meticorten (Veterinary)
Metrevet (Veterinary)
Nisona
Nizon
Novoprednisone
Nurison
Orasone
Origen Prednisone
P1276
Panafcort
Panasol
Paracort
Parmenison
Pehacort
Precort
Predeltin
Prednicen-M
Prednicorm
Prednicort
Prednicot
Prednidib
Prednilonga
Prednison
Prednisona
Prednisona [INN-Spanish]
Prednisone
Prednisone Intensol
Prednisone [INN:BAN]
Prednisonum
Prednisonum [INN-Latin]
Prednitone
Prednizon
Prednovister
Presone
Pronison
Pronisone
Rectodelt
Retrocortine
SK-Prednisone
Servisone
Sone
Sterapred
Supercortil
U 6020
Ultracorten
Ultracortene
Winpred
Wojtab
Zenadrid
Zenadrid (veterinary)
Zenadrid [veterinary]
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Structure
Formula
C21H26O5
Molecular Weight
358.434
Canonical SMILES
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
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InChI
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
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InChIKey
XOFYZVNMUHMLCC-ZPOLXVRWSA-N
CAS
68-59-7
53-03-2
Physicochemical Property
logP
1.7658
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
91.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5865
SID: 14901277
ChEMBL ID
CHEMBL635
DrugBank ID
DB00635
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00967, Glucocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000162 HeLa S3 Homo sapiens (Human)  2
1
IC50 = 1146 nM
   TI
   LI
   LO
   TS
2
Ki = 521 nM
   TI
   LI
   LO
   TS
CL000025 HEK-293T Homo sapiens (Human)  1
1
Kd = 29 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Prednisone )
Drug Name Prednisone
Company Schering-Plough
Indication
Inflammation
Approved
Atopic dermatitis
Phase 1
Eczema
Phase 1
Target(s)
Glucocorticoid receptor (NR3C1)
Agonist
Drug 2 ( Prednisone )
Drug Name Prednisone
Indication
Coronavirus Disease 2019 (COVID-19)
Investigative