Bisabolangelone - ≥98% , CAS No.30557-81-4

CAS: 30557-81-4 Cat. No.: B650888 Molecular Weight: 248.32 PubChem CID: 12300142

GRADE & PURITY ≥98%

Synonyms

BDBM50529588 | 4(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3-hydroxy-3,6-dimethyl-2-(3-methyl-2-buten-1-ylidene)-, (2Z,3S,3aS,7aR)- | 4(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3-hydroxy-3,6-dimethyl-2-(3-methyl-2-butenylidene)- (2Z,3alpha,3a beta,7a beta)-(

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Bisabolangelone, a sesquiterpene derivative, is isolated from the roots of Osterici Radix. Bisabolangelone possesses anti-inflammatory properties, which inhibits LPS-stimulated inflammation through the blocking of NF-kappaB and MAPK pathways in macrophages. Bisabolangelone has anti-ulcer activities.

Form:Solid

Specifications

Synonyms

BDBM50529588 | 4(2H)-Benzofuranone, 3, 3a, 7, 7a-tetrahydro-3-hydroxy-3, 6-dimethyl-2-(3-methyl-2-buten-1-ylidene)-, (2Z, 3S, 3aS, 7aR)- | 4(2H)-Benzofuranone, 3, 3a, 7, 7a-tetrahydro-3-hydroxy-3, 6-dimethyl-2-(3-methyl-2-butenylidene)- (2Z, 3alpha, 3a beta, 7a beta)-(

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Bisabolangelone, a sesquiterpene derivative, is isolated from the roots of Osterici Radix. Bisabolangelone possesses anti-inflammatory properties, which inhibits LPS-stimulated inflammation through the blocking of NF-kappaB and MAPK pathways in macrophage

Storage

Protected from light, Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)C2C(C1)OC(=CC=C(C)C)C2(C)O
• IUPAC Name: (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one
• InChIKey: GNWNPLBSEQDDQV-FRPWFYLFSA-N
• INCHI: 1S/C15H20O3/c1-9(2)5-6-13-15(4,17)14-11(16)7-10(3)8-12(14)18-13/h5-7,12,14,17H,8H2,1-4H3/b13-6-/t12-,14+,15-/m1/s1
• Isomeric SMILES: CC1=CC(=O)[C@H]2[C@@H](C1)O/C(=C\C=C(C)C)/[C@@]2(C)O
• Alternate CAS: 30557-81-4
• PubChem CID: 12300142
• MeSH Entry Terms: bisabolangelone
• Molecular Weight: 248.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Cyclohexenones Tertiary alcohols Oxolanes Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Benzofuran - Cyclohexenone - Tertiary alcohol - Oxolane - Ketone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• External Descriptors: Not available

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)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (402.71 mM; Need ultrasonic)
• Molecular Weight: 248.320 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 248.141 Da
• Monoisotopic Mass: 248.141 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 466.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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