Showing Compound Cortexolone (FDB021872)

Record Information

Version

1.0

Creation date

2011-09-21 00:04:18 UTC

Update date

2015-10-09 22:30:47 UTC

Primary ID

FDB021872

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cortexolone

Description

Cortexolone belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Cortexolone is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

152-58-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
11-Deoxy-17-hydroxy-corticosterone	HMDB
11-deoxy-17-hydroxy-Corticosterone	hmdb
11-Deoxy-17-hydroxycorticosterone	HMDB
11-Deoxy-cortisol	HMDB
11-deoxy-Cortisol	hmdb
11-Deoxycortisol	HMDB
11-Deoxyhydrocortisone	HMDB
11-Desoxy-17-hydroxycorticosterone	HMDB
11-Desoxycortisol	HMDB
11-Desoxyhydrocortisone	HMDB

Showing 1 to 10 of 28 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.58	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.59	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.81 m³·mol⁻¹	ChemAxon
Polarizability	38.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C21H30O4

IUPAC name

(2R,10R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

InChI Identifier

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

InChI Key

WHBHBVVOGNECLV-HMGFGKNBSA-N

Isomeric SMILES

[H]C12CC[C@](O)(C(=O)CO)[C@@]1(C)CCC1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

Average Molecular Weight

346.4605

Monoisotopic Molecular Weight

346.214409448

Classification

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

21-hydroxysteroid
Progestogin-skeleton
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
17-hydroxysteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Alpha-hydroxy ketone
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Cortexolone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0apr-4697000000-14f2c17c86fce035a4e1	Spectrum
Predicted GC-MS	Cortexolone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004r-2733900000-c32bf43490a69baa3320	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0039000000-87b1084eceb70df1b098	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bvj-0297000000-3406beb1da4b4b19363f	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ku-0590000000-5abafee5940d11aa42ec	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0019000000-d2a530dacb3a06454bc7	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-3098000000-41ab989c032a52f9b68d	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6091000000-135d326dc71c0a21798a	2015-09-15	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C05488

Pubchem Compound ID

53477676

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00015

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

45914

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Cortexolone

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Showing 1 to 2 of 2 entries

Pathways

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Cortexolone (FDB021872)

Structure for FDB021872 (Cortexolone)