Levistilide A - 10mM in DMSO , CAS No.88182-33-6

CAS: 88182-33-6 Cat. No.: L426663 Molecular Weight: 380.48

GRADE & PURITY 10mM in DMSO

Synonyms

Levistilide A | LevistilideA | Levistilide-A | Q27136724 | AKOS037514718 | Diligustilide | HY-N1472 | 1H-5,10c-Ethanonaphtho(1,2-c:7,8-c')difuran-3,10-dione, 1,8-dibutylidene-5,5a,6,7,8,10b-hexahydro-, (5S,8Z,10cS)- | E,Z'-6,6',7,3'a-diligustilide | Senky

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Levistilide A Levistilide A (Diligustilide), a natural compound isolated from the traditional Chinese herb Ligusticum chuanxiong Hort , is a potential P-gp modulator and used for treating cancer.

Specifications

Synonyms

Levistilide A | LevistilideA | Levistilide-A | Q27136724 | AKOS037514718 | Diligustilide | HY-N1472 | 1H-5, 10c-Ethanonaphtho(1, 2-c:7, 8-c')difuran-3, 10-dione, 1, 8-dibutylidene-5, 5a, 6, 7, 8, 10b-hexahydro-, (5S, 8Z, 10cS)- | E, Z'-6, 6', 7, 3'a-diligustilide | Senky

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Levistilide A (Diligustilide), a natural compound isolated from the traditional Chinese herb Ligusticum chuanxiong Hort, is a potential P-gp modulator and used for treating cancer.

Storage

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.

Product Properties

• ALogP: 4.97
• hba_count: 4
• Rotatable Bond: 4

Names and Identifiers

• Canonical Smiles: CCCC=C1C2=C(C3C(CC2)C4CCC35C(=C4)C(=O)OC5=CCCC)C(=O)O1
• IUPAC Name: (1S,2S,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione
• InChIKey: UBBRXVRQZJSDAK-ZJHGLIIDSA-N
• INCHI: 1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8-/t14-,15+,21-,24+/m1/s1
• Isomeric SMILES: CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1
• Molecular Weight: 380.48
• Reaxy-Rn: 19588545
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19588545&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydrofurans
      • Subclass Furanones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydrofurans
• Subclass: Furanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butenolides
• Alternative Parents: Dicarboxylic acids and derivatives Tetrahydrofurans Enol esters Enoate esters Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 2-furanone - Dicarboxylic acid or derivatives - Enol ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrahydrofuran - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
• External Descriptors: butenolide

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

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 76
• DMSO(mM) Max Solubility: 199.747687132044
• Water(mg / mL) Max Solubility: -1
• Molecular Weight: 380.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 380.199 Da
• Monoisotopic Mass: 380.199 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 871.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1