[3H]dehydroepiandrosterone sulphate   

GtoPdb Ligand ID: 5577

Abbreviated name: [3H]DHEAS
Synonyms: [3H]dehydroepiandrosterone sulfate
   
Compound class: Synthetic organic
2D Structure

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 91.88
Molecular weight 367.16
XLogP 1.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES O=C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OS(=O)(=O)[O-]
Isomeric SMILES O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-]
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/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1
InChI Key CZWCKYRVOZZJNM-USOAJAOKSA-M

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Similar Ligands
pregnenolone sulphate
Targets
Sodium/bile acid and sulphated solute cotransporter 6; TRPM1; TRPM3; glycine receptor α1 subunit; glycine receptor α2 subunit; glycine receptor β subunit
cholesterol sulphate
Targets
RAR-related orphan receptor-α
dehydroepiandrosterone sulphate
Targets
OATP2B1; Organic anion transporter 4; Sodium/bile acid and sulphated solute cotransporter 1; Sodium/bile acid and sulphated solute cotransporter 6
[3H]pregnenolone sulphate