CORTODOXONE

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Search structure


Synonyms	11-deoxycortisol 11-deoxycortisone 11-deoxyhydrocortisone 17,21-dihydroxyprogesterone 17.alpha.-hydroxycortexone Cortexolone Cortifen Cortisol, 11-deoxy- Cortodoxone Reichstein's substance s SK&F 3050 Skf-3050 Substance s
Status
Molecule Category	UNKNOWN
UNII	WDT5SLP0HQ
EPA CompTox	DTXSID8045642


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	WHBHBVVOGNECLV-OBQKJFGGSA-N
Smiles	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChI	InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H30O4
Molecular Weight	346.47
AlogP	2.81
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	74.6
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity	Reference
Binding affinity to human CBG receptor (corticosteroid-binding globulins)	None	13.18 nM
Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin	Homo sapiens	36.31 nM
Inhibition of human 17beta-HSD7 expressed in HEK293 cells assessed as inhibition of reduction of [14C]estrone into [14C]estradiol at 0.3 uM after 7 hrs	Homo sapiens	9.8 %
Inhibition of human 17beta-HSD7 expressed in HEK293 cells assessed as inhibition of reduction of [14C]estrone into [14C]estradiol at 3 uM after 7 hrs	Homo sapiens	0.0 %
Antiandrogenic activity in female Syrian golden hamsters assessed as inhibition of testosterone propionate-induced flank organ enlargement at 400 ug per animal, topically relative to untreated control	Mesocricetus auratus	0.0 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	-0.18 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	0.8403 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.13 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.13 %

Related Entries

Cross References

Resources	Reference
ChEBI	28324
ChEMBL	CHEMBL253144
FDA SRS	WDT5SLP0HQ
Human Metabolome Database	HMDB0000015
Guide to Pharmacology	5100
KEGG	C05488
PubChem	440707
SureChEMBL	SCHEMBL42590
ZINC	ZINC000003860956

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).