Sesamol - ≥98% , CAS No.533-31-3

CAS: 533-31-3 Cat. No.: S106853 Formula: C₇H₆O₃ Molecular Weight: 138.12 Beilstein Registry Number: 127405 EC Number: 208-561-5 PubChem CID: 68289

GRADE & PURITY ≥98%

Synonyms

A25062 | SCHEMBL20959 | SDCCGMLS-0066221.P001 | SY015819 | CCRIS 1386 | F0001-1376 | sesamol sodium | CAS-533-31-3 | CCG-266144 | CHEBI:9126 | 5-Hydroxy-1,3-benzodioxole | BDBM36291 | NSC 59256 | Sesamol | (3,4-methylenedioxy)phenol | 3,4-Methylenedioxyph

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

application：

Sesamol has good antioxidant activity. Sesamol has potential protective effects against free radicals as well as some antifungal activity. Sesamol can also be used as an intermediate in the preparation of antidepressants such as Paroxetine (P205750). Sesamol has been found to be an antioxidant that may prevent the spoilage of oils. It also may prevent the spoilage of oils by acting as an antifungal. It is also used in ayurvedic Medicine.

Specifications

Synonyms

A25062 | SCHEMBL20959 | SDCCGMLS-0066221.P001 | SY015819 | CCRIS 1386 | F0001-1376 | sesamol sodium | CAS-533-31-3 | CCG-266144 | CHEBI:9126 | 5-Hydroxy-1,3-benzodioxole | BDBM36291 | NSC 59256 | Sesamol | (3,4-methylenedioxy)phenol | 3,4-Methylenedioxyph

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Pubchem Sid

504754275

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754275

Canonical Smiles

C1OC2=C(O1)C=C(C=C2)O

IUPAC Name

1,3-benzodioxol-5-ol

InChIKey

LUSZGTFNYDARNI-UHFFFAOYSA-N

INCHI

1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)O

WGK Germany

3

RTECS

SM0890000

PubChem CID

68289

Molecular Weight

138.12

Beilstein

127405

Reaxy-Rn

127405

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• External Descriptors: benzodioxoles

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)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

NOS3 Tchem Nitric-oxide synthase, endothelial (1452 Activities)

Discover Target: NOS3

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

HEK293 (82097 Activities)

Explore this target

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

MAPK13 Tchem MAP kinase p38 (1586 Activities)

Discover Target: MAPK13

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

Associated Targets(non-human)

pol Human immunodeficiency virus type 1 integrase (9041 Activities)

Discover Target: pol

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

Syrian golden hamster (1610 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in methanol, water (partly), and dichloromethane (25 mg/ml).
• Sensitivity: Sensitive to light; sensitive to air
• Boil Point(°C): 113°C/2mmHg
• Melt Point(°C): 63-65°C
• Molecular Weight: 138.120 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 138.032 Da
• Monoisotopic Mass: 138.032 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1