Dodoviscin A - ≥95% , CAS No.1372527-25-7

CAS: 1372527-25-7 Cat. No.: D994060 PubChem CID: 57409962

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)CC(C(=C)C)O)O)CO
• IUPAC Name: 5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(4-hydroxy-3-methylbutyl)phenyl]-3,6-dimethoxychromen-4-one
• InChIKey: JOFIZXLDARFSIK-UHFFFAOYSA-N
• INCHI: 1S/C27H32O9/c1-13(2)18(29)10-16-9-17(8-15(22(16)31)7-6-14(3)12-28)25-27(35-5)24(33)21-20(36-25)11-19(30)26(34-4)23(21)32/h8-9,11,14,18,28-32H,1,6-7,10,12H2,2-5H3
• Isomeric SMILES: CC(CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)CC(C(=C)C)O)O)CO
• PubChem CID: 57409962

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: 3'-prenylated flavones
• Alternative Parents: 3-O-methylated flavonoids 6-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids 3-methoxychromones Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Vinylogous acids Secondary alcohols Oxacyclic compounds Organic oxides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3'-prenylated flavone - 3-methoxyflavonoid-skeleton - 6-methoxyflavonoid-skeleton - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Hydroxyflavonoid - 7-hydroxyflavonoid - 3-methoxychromone - Chromone - Benzopyran - 1-benzopyran - Anisole - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous acid - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Alcohol - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-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: 500.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 500.205 Da
• Monoisotopic Mass: 500.205 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 811.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1