ContaminantDB: Dydrogesterone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:40:17 UTC

Update Date

2016-11-09 01:15:27 UTC

Accession Number

CHEM016680

Identification

Common Name

Dydrogesterone

Class

Small Molecule

Description

A synthetic progestational hormone with no androgenic or estrogenic properties. Unlike many other progestational compounds, dydrogesterone produces no increase in temperature and does not inhibit ovulation.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10alpha-Isopregnenone	ChEBI
6-Dehydro-retro-progesterone	ChEBI
delta(6)-Retroprogesterone	ChEBI
Didrogesterona	ChEBI
Dydrogesteronum	ChEBI
Hydrogesterone	ChEBI
Hydrogestrone	ChEBI
Isopregnenone	ChEBI
Retro-6-dehydroprogesterone	ChEBI
Duphaston	Kegg
Gynorest	Kegg
10a-Isopregnenone	Generator
10Α-isopregnenone	Generator
Δ(6)-retroprogesterone	Generator
Didrogesterone	HMDB
6 Dehydro 9 beta 10 alpha progesterone	HMDB
Solvay brand OF dydrogesterone	HMDB
6-Dehydro-9 beta-10 alpha-progesterone	HMDB
Dehydrogesterone	HMDB

Chemical Formula

C₂₁H₂₈O₂

Average Molecular Mass

312.446 g/mol

Monoisotopic Mass

312.209 g/mol

CAS Registry Number

152-62-5

IUPAC Name

(1R,2S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-5-one

Traditional Name

dydrogesterone

SMILES

[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C

InChI Identifier

InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1

InChI Key

JGMOKGBVKVMRFX-HQZYFCCVSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
Oxosteroid
3-oxosteroid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:31527 )
3-oxo Delta(4)-steroid (CHEBI:31527 )
20-oxo steroid (CHEBI:31527 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0049 g/L	ALOGPS
logP	3.27	ALOGPS
logP	3.79	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	19.29	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.82 m³·mol⁻¹	ChemAxon
Polarizability	36.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1490000000-10de0224e8083d668121	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0089-2910000000-0f3c030b838629088a3b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-2920000000-7383353a3b2099383437	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-2966000000-979f386c9d37c0f83d8c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-054o-0910000000-5844c29c8d2083e7c522	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-08mi-0950000000-f01603e2bbd7f38a1709	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-2967000000-5b431532528f14cf3d29	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0920000000-08ded6d4c145204cb91c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-08mi-0950000000-52b48be72415d8d259ec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-b32faafbdf788878ea05	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0496000000-f4094df2e92f03cd0bc4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-054o-0910000000-4814815be89b5a833aa8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-0920000000-847eadff5386011f9cc4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0269000000-3229e087c3b8dd6902eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0292-0492000000-bf1d09d2642413a2e449	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uy0-4490000000-391d8f589af23a8749ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0019000000-a4e8db015d1caf20a321	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0049000000-43eda205555e407be153	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fry-1090000000-1f8e7097f58ef6e7b04c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-152b659b4891e36b54f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-0098000000-aafc3e90010298162db5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ftg-1091000000-0ce7e31ef3ceb07ae10c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0049000000-277df711ac48bc0692fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07vl-0491000000-8074e560fcb817a30e10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-6940000000-94514aa396dacef8801e	Spectrum