Cimifugin - Moligand™, ≥98% , Inhibitor of TRPV4, CAS No.37921-38-3, Inhibitor of TRPV4

CAS: 37921-38-3 Cat. No.: C414317 Formula: C₁₆H₁₈O₆ Molecular Weight: 306.31

GRADE & PURITY Moligand™, ≥98%

Synonyms

AC1L9C0B | AC-34701 | Cimitin | (2S)-2,3-Dihydro-7-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one | AKOS015896760 | s9028 | (2S)-7-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chrome

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Cimifugin is a bioactive component of Saposhnikovia divaricata, a Chinese herb for treating allergy.

Specifications

Synonyms

AC1L9C0B | AC-34701 | Cimitin | (2S)-2,3-Dihydro-7-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one | AKOS015896760 | s9028 | (2S)-7-(hydroxymethyl)-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chrome

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of TRPV4

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528770285
• Canonical Smiles: CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O
• IUPAC Name: (2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
• InChIKey: ATDBDSBKYKMRGZ-ZDUSSCGKSA-N
• INCHI: 1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1
• Isomeric SMILES: CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O
• Alternate CAS: 37921-38-3
• MeSH Entry Terms: cimifugin
• Molecular Weight: 306.31
• Reaxy-Rn: 19400210
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19400210&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Chromones
          • Level6 Furanochromones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Chromones
• Direct Parent: Furanochromones
• Alternative Parents: Coumarans Anisoles Pyranones and derivatives Alkyl aryl ethers Vinylogous esters Tertiary alcohols Heteroaromatic compounds Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furanochromone - Coumaran - Anisole - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Tertiary alcohol - Vinylogous ester - Oxacycle - Ether - Alcohol - Primary alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic alcohol - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system.
• External Descriptors: chromones

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)

TRPV4 Tchem Transient receptor potential cation channel subfamily V member 4 (0 Activities)

Discover Target: TRPV4

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

Chemical and Physical Properties

• Molecular Weight: 306.310 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 306.11 Da
• Monoisotopic Mass: 306.11 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 485.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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