Resveratrol-3-O-sulfate , CAS No.553662-69-4

CAS: 553662-69-4 Cat. No.: R669241 Molecular Weight: 308.31 PubChem CID: 25113755

Synonyms

Resveratrol-3-O-sulfate | resveratrol-3-sulfate | Resveratrol 3-sulfate | HF1O6B8YOW | trans-Resveratrol 3-sulfate | CHEBI:84040 | UNII-HF1O6B8YOW | TRANS RESVERATROL 3-SULFATE | [3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] hydrogen sulfate | 1,3-

Storage

Room temperature

Specifications

Synonyms

Resveratrol-3-O-sulfate | resveratrol-3-sulfate | Resveratrol 3-sulfate | HF1O6B8YOW | trans-Resveratrol 3-sulfate | CHEBI:84040 | UNII-HF1O6B8YOW | TRANS RESVERATROL 3-SULFATE | [3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] hydrogen sulfate | 1, 3-

Storage

Room temperature

Product Properties

• ALogP: 2.5

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OS(=O)(=O)O)O)O
• IUPAC Name: [3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] hydrogen sulfate
• InChIKey: DULQFFCIVGYOFH-OWOJBTEDSA-N
• INCHI: 1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)OS(=O)(=O)O)O)O
• PubChem CID: 25113755
• Molecular Weight: 308.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Phenylsulfates Styrenes Phenoxy compounds 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Sulfuric acid monoesters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Phenylsulfate - Arylsulfate - Phenoxy compound - Styrene - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Sulfuric acid ester - Sulfate-ester - Sulfuric acid monoester - Monocyclic benzene moiety - Benzenoid - Organic sulfuric acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• External Descriptors: organic sulfate - stilbenol

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CISD1 Tchem CDGSH iron-sulfur domain-containing protein 1 (1 Activities)

Discover Target: CISD1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Danio rerio (3092 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 308.310 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 308.035 Da
• Monoisotopic Mass: 308.035 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 447.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1