ChemSpider 2D Image | hordatine A | C28H38N8O4

hordatine A

  • Molecular FormulaC28H38N8O4
  • Average mass550.653 Da
  • Monoisotopic mass550.301575 Da
  • ChemSpider ID24632689

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,3S)-N-(4-Carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxo-1-propen-1-yl}-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamid [German] [ACD/IUPAC Name]
(2S,3S)-N-(4-Carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxo-1-propen-1-yl}-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide [ACD/IUPAC Name]
(2S,3S)-N-(4-Carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxo-1-propén-1-yl}-2-(4-hydroxyphényl)-2,3-dihydro-1-benzofurane-3-carboxamide [French] [ACD/IUPAC Name]
(2S,3S)-N-[4-[(Aminoiminomethyl)amino]butyl]-5-[(1E)-3-[[4-[(aminoiminomethyl)amino]butyl]amino]-3-oxo-1-propen-1-yl]-2,3-dihydro-2-(4-hydroxyphenyl)-3-benzofurancarboxamide
3-Benzofurancarboxamide, N-[4-[(aminoiminomethyl)amino]butyl]-5-[(1E)-3-[[4-[(aminoiminomethyl)amino]butyl]amino]-3-oxo-1-propen-1-yl]-2,3-dihydro-2-(4-hydroxyphenyl)-, (2S,3S)- [ACD/Index Name]
7073-64-5 [RN]
hordatine A
(2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
  • Miscellaneous

    • Chemical Class:

      A member of the calss of benzofurans that is a homodimer of <ital>para</ital>-coumarylagmatine where a hydroxy group of one molecule has reacted across the other molecule's ethene double bond to combi ne the two molecules and form a furan ring. ChEBI CHEBI:5762
      A member of the calss of benzofurans that is a homodimer of para-coumarylagmatine where a hydroxy group of one molecule has reacted across the other molecule's ethene double bond to combi; ne the two molecules and form a furan ring. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5762
      A member of the calss of benzofurans that is a homodimer of para-coumarylagmatine where a hydroxy group of one molecule has reacted across the other molecule's ethene double bond to combine the two mo lecules and form a furan ring. ChEBI CHEBI:5762

    • Compound Source:

      hordatine biosynthesis PlantCyc CPD-12232, CPD-12232
      Hordeum vulgare subsp. vulgare PlantCyc CPD-12232
      Linum usitatissimum PlantCyc CPD-12232

    • Bio Activity:

      2 4-coumaroylagmatine + hydrogen peroxide -> hordatine A + 2 H2O PlantCyc CPD-12232, CPD-12232

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 147.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 11
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -3.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 401.3±7.0 cm3

Click to predict properties on the Chemicalize site


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