Molecular Details

DICL_CP_0354708 - [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0354708

PubChem CID

12594

Molecular Formula

C₁₉H₂₈O₅S

Molecular Weight

368.495 g/mol

Synonyms/Alias

[Prasterone sulfate; DEHYDROEPIANDROSTERONE SULFATE; DHEA sulfate; 651-48-9; Dehydroisoandrosterone sulfate; Dehydroepiandrosterone sulphate; DHEAS; Dehydroandrosterone sulfate; Dehydroepiandrosterone...[Prasterone sulfate; DEHYDROEPIANDROSTERONE SULFATE; DHEA sulfate; 651-48-9; Dehydroisoandrosterone sulfate; Dehydroepiandrosterone sulphate; DHEAS; Dehydroandrosterone sulfate; Dehydroepiandrosterone 3-sulfate; Dehydroepiandrosterone monosulfate; 3-O-Sulfodehydroepiandrosterone; DHEA-S; Dehydroisoandrosterone-3-sulfate; Prasterone sulphate; 17-Ketoandrost-5-en-3beta-yl sulfate; 3beta-Hydroxyandrost-5-en-17-one 3-sulfate; Androst-5-en-17-on-3beta-yl sulfuric acid; CCRIS 6746; DHEA sulphate; (3-beta)-3-(Sulfooxy)androst-5-en-17-one; Mylis; CHEBI:16814; 17-oxoandrost-5-en-3beta-yl hydrogen sulfate; 57B09Q7FJR; CHEMBL259898; 651-48-9 (free acid); 17-oxoandrost-5-en-3beta-yl hydrogen sulphate; Androst-5-en-17-one; 3-(sulfooxy)-; (3beta)-; Androst-5-en-17-one; 3-(sulfooxy)-; (3.beta.)-; [(3S;8R;9S;10R;13S;14S)-10;13-dimethyl-17-oxo-1;2;3;4;7;8;9;11;12;14;15;16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate; 10;13-DIMETHYL-17-OXO-3-SULFOOXY-1;2;3;4;7;8;9;11;12;14;15;16-DODECAHYDROCYCLOPENTA[A]PHENANTHRENE; Prasterone-3-sulfate; (3S;8R;9S;10R;13S;14S)-10;13-dimethyl-17-oxo-2;3;4;7;8;9;10;11;12;13;14;15;16;17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl hydrogen sulfate; NSC72822; Formylisoglutamic acid; 5-Androsten-3beta-sulfate-17-one; 1099-87-2; 3-beta-hydroxyandrost-5-en-17-one 3-sulfate; dehydroepiandrosterone-sulfate; UNII-57B09Q7FJR; Inflarest; 3beta-Hydroxyandrost-5-en-17-one-3-sulfate; Androst-5-en-17-one; 3-(sulfooxy)-; (3b)-; ZWY; 17-Oxoandrost-5-en-3-yl hydrogen sulfate; GENAFLOW; Prasterone-3-sulphate; Mylis (*Sodium Salt*); Teloin (*Sodium salt*); Epitope ID:150912; Lopac0_000379; SCHEMBL27640; Dehydroisoandrosterone sulphate; Androst-5-en-17-one; 3-(sulfooxy)-; (3-beta)-; PRASTERONE SULFURIC ACID; KB60; Dehydroepiandrosterone-3-sulfate; Androst-5-en-17-one; 3-beta-hydroxy-; hydrogen sulfate; dehydroepiandrosterone-3-sulphate; DTXSID8040228; Dehydroepiandrosterone 3-sulphate; Androst-5-en-17-one; 3.beta.-hydroxy-; hydrogen sulfate; CZWCKYRVOZZJNM-USOAJAOKSA-N; PRASTERONE SULFATE [MART.]; Dehydroepiandrosterone 3beta-sulfate; PRASTERONE SULFATE [WHO-DD]; 3beta-Sulfooxy-5-androsten-17-one; 5-Androsten-3-beta-sulfate-17-one; BDBM50375559; CMC_13438; LMST05020010; PB-005; AKOS027320789; Androst-5-en-17-on-3beta-yl sulfate; DB05804; Androst-5-en-17-one-3beta-yl sulfate; Androst-5-ene-17-one-3beta-yl-sulfate; MS-25917; 3b-hydroxyandrost-5-en-17-one 3-sulfate; 3beta-Hydroxy-5-androsten-17-one sulfate; DEHYDROEPIANDROSTERONE SULFATE [MI]; 17-Oxoandrost-5-en-3-yl hydrogen sulphate; 17-oxoandrost-5-en-3b-yl hydrogen sulfate; 3-b-hydroxyandrost-5-en-17-one 3-sulfate; 3b-Hydroxyandrost-5-en-17-one 3-sulphate; HY-113416; 17-Oxoandrost-5-en-3b-yl hydrogen sulphate; 3-b-Hydroxyandrost-5-en-17-one 3-sulphate; 3beta-Hydroxy-5-androsten-17-one 3-sulfate; CS-0059419; NS00069789; (3beta)-3-(sulfooxy)-Androst-5-en-17-one; 3beta-Hydroxy-5-androsten-17-one monosulfate; 3beta-hydroxyandrost-5-en-17-one 3-sulphate; 3-beta-Hydroxyandrost-5-en-17-one 3-sulphate; C04555; G12547; 3b-hydroxy-Androst-5-en-17-one hydrogen sulfate; 3b-Hydroxy-Androst-5-en-17-one hydrogen sulphate; (3beta)-17-oxoandrost-5-en-3-yl hydrogen sulfate; 3beta-hydroxy-Androst-5-en-17-one hydrogen sulfate; Q2505402; 3beta-hydroxy-Androst-5-en-17-one hydrogen sulphate; Dehydroepiandrosterone sulfate; DHEA sulfate; DHEA-S; Androst-5-en-17-one; 3-(sulfooxy)-; (3beta)- (9CI); Androst-5-en-17-one; 3beta-hydroxy-; hydrogen sulfate (6CI;8CI); 17-oxo-8alpha;10alpha;13alpha;14beta-androst-5-en-3alpha-yl hydrogen sulfate]

InChI Key

CZWCKYRVOZZJNM-USOAJAOKSA-N

InChI

InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3...

IUPAC Name

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

CAS Number

651-48-9

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

25 28 0 0 0 0 0 0 0 0999 V2000
-4.5873 -1.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8875 -0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9601 -1...

Download SDF File (2250 bytes)

Experimental Data

Activity Data

Target Ion Channel

Glycine receptor subunit alpha-2

Uniprot Accession Number

P22771

Function

Agonist

Species

Rattus norvegicus (Rat)

IC₅₀

N/A (Not available)

EC₅₀

EC₅₀: 46000 nM

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.35

Holding Potential

−70 mV mV

Temperature

22–25 °C

Test Method

Patch-clamping

Test Species

Not specified

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1016/j.neuint.2006.04.013

URL

N/A (Not available)

PMID

16784797

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

3.7063

Complexity

93.1316

TPSA (Å²)

80.67

H-Bond Donors

H-Bond Acceptors

Ring Count

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