Multicaulisin , CAS No.286461-76-5

CAS: 286461-76-5 Cat. No.: M1228357 PubChem CID: 102075690

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Ice chest + Ice pads

Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(=CCCC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=C(C=C(C=C6)O)O)O)C
• IUPAC Name: 6-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• InChIKey: IRBDNXPVYAEOSW-IKXMMLORSA-N
• INCHI: 1S/C40H36O11/c1-19(2)4-3-5-20-12-27(24-9-6-21(41)14-29(24)44)36(39(49)26-11-8-23(43)16-31(26)46)28(13-20)37-32(47)18-35-38(40(37)50)33(48)17-34(51-35)25-10-7-22(42)15-30(25)45/h4,6-11,13-18,27-28,36,41-47,50H,3,5,12H2,1-2H3/t27-,28-,36-/m1/s1
• Isomeric SMILES: CC(=CCCC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=C(C=C(C=C6)O)O)O)C
• PubChem CID: 102075690
• MeSH Entry Terms: multicaulisin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-prenylated flavones
• Alternative Parents: Linear diarylheptanoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl-phenylketones Chromones Bicyclic monoterpenoids Aromatic monoterpenoids Benzoyl derivatives Aryl alkyl ketones Resorcinols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-prenylated flavone - Linear 1,7-diphenylheptane skeleton - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Hydroxyflavonoid - 7-hydroxyflavonoid - Alkyl-phenylketone - Chromone - Monoterpenoid - Aromatic monoterpenoid - Benzopyran - 1-benzopyran - Bicyclic monoterpenoid - Phenylketone - Aryl alkyl ketone - Benzoyl - Resorcinol - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous acid - Heteroaromatic compound - Ketone - Organoheterocyclic compound - Oxacycle - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.
• 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

Chemical and Physical Properties

• Molecular Weight: 692.700 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 692.226 Da
• Monoisotopic Mass: 692.226 Da
• Topological Polar Surface Area: 205.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1350.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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