Heraclenol - ≥95%(LC/MS-ELSD) , CAS No.26091-76-9

CAS: 26091-76-9 Cat. No.: H463822 Formula: C₁₆H₁₆O₆ Molecular Weight: 304.29 EC Number: 803-506-7

GRADE & PURITY ≥95%(LC/MS-ELSD)

Synonyms

BRD-A77050075-001-01-8 | ACon1_001942 | 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]- | MEGxp0_000083 | NCGC00179981-01 | NSC306227 | NSC-306227 | 9-(2,3-dihydroxy-3-methylbutoxy)-7-furo[3,2-g][1]benzopyranone | CHEBI:93899 | H

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Description

Natural product derived from plant source.}

Specifications

Synonyms

BRD-A77050075-001-01-8 | ACon1_001942 | 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]- | MEGxp0_000083 | NCGC00179981-01 | NSC306227 | NSC-306227 | 9-(2,3-dihydroxy-3-methylbutoxy)-7-furo[3,2-g][1]benzopyranone | CHEBI:93899 | H

Specifications & Purity

≥95%(LC/MS-ELSD)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%(LC/MS-ELSD)

Names and Identifiers

• Canonical Smiles: CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O
• IUPAC Name: 9-(2,3-dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
• InChIKey: FOINLJRVEBYARJ-UHFFFAOYSA-N
• INCHI: 1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3
• Isomeric SMILES: CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O
• UN Number: 3077
• Molecular Weight: 304.29
• Reaxy-Rn: 1292938
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1292938&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Furanocoumarins
        • Level5 Linear furanocoumarins
          • Level6 Psoralens

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Linear furanocoumarins
• Direct Parent: Psoralens
• Alternative Parents: 1-benzopyrans Benzofurans Pyranones and derivatives Alkyl aryl ethers Benzenoids Tertiary alcohols Heteroaromatic compounds Furans Secondary alcohols Lactones 1,2-diols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Psoralen - Benzopyran - 1-benzopyran - Benzofuran - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Tertiary alcohol - Furan - 1,2-diol - Secondary alcohol - Lactone - Oxacycle - Organoheterocyclic compound - Ether - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
• 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)

CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

Discover Target: CYP1A1

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 304.290 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 304.095 Da
• Monoisotopic Mass: 304.095 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 460.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1