Hinnuliquinone , CAS No.78860-37-4

CAS: 78860-37-4 Cat. No.: H1247075 Molecular Weight: 506.6

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C3=C(C(=O)C(=C(C3=O)O)C4=C(NC5=CC=CC=C54)C(C)(C)C=C)O
• IUPAC Name: 2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
• InChIKey: HJSNPRGJVAICCM-UHFFFAOYSA-N
• INCHI: 1S/C32H30N2O4/c1-7-31(3,4)29-21(17-13-9-11-15-19(17)33-29)23-25(35)27(37)24(28(38)26(23)36)22-18-14-10-12-16-20(18)34-30(22)32(5,6)8-2/h7-16,33-35,38H,1-2H2,3-6H3
• Molecular Weight: 506.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Quinone and hydroquinone lipids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Quinone and hydroquinone lipids
• Intermediate Tree Nodes: Not available
• Direct Parent: Prenylquinones
• Alternative Parents: Indoles P-benzoquinones Substituted pyrroles Benzenoids Vinylogous acids Heteroaromatic compounds Enols Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Prenylbenzoquinone - Indole - Indole or derivatives - P-benzoquinone - Quinone - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Vinylogous acid - Ketone - Cyclic ketone - Azacycle - Enol - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain.
• 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: 506.600 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 506.221 Da
• Monoisotopic Mass: 506.221 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1010.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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