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Hordatine A
PHCD compound ID : 2408
Chemical Names :
Hordatine A
Molecular Formula : C28H38N8O4
Molecular Weight : 550.301602
More Details :
Names & Synonyms: (2S,3S)-N-(4-guanidinobutyl)-5-[(E)-3-(4-guanidinobutylamino)-3-oxo-prop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-carboxamide , (2S,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-carboxamide , (2S,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide , (2S,3S)-N-[4-[bis(azanyl)methylideneamino]butyl]-5-[(E)-3-[4-[bis(azanyl)methylideneamino]butylamino]-3-oxidanylidene-prop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide , (2S,3S)-N-(4-guanidinobutyl)-5-[(E)-3-(4-guanidinobutylamino)-3-keto-prop-1-enyl]-2-(4-hydroxyphenyl)coumaran-3-carboxamide
Smiles: NC(=N)NCCCCNC(=O)/C=C\c1ccc2c(c1)[C@H](C(=O)NCCCCNC(=N)N)[C@H](O2)c1ccc(cc1)O
InChi : InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1
InChi Key : InChIKey=KVYNYRIOAYQBFK-AIIPJEMGSA-N
PubChem ID : 45485025
Rotatable bond count : 18 Rule of five : 3
Hydrogen bond acceptor count : 12 Ionization potential : 9.079454
Hydrogen bond donor count : 9 Electric dipole moment : 7.355
XLogP : 0.742 VDW volume : 528.108595
Molecular weight : 550.301602 HOMO-LUMO gap : 8.547000
Herb list :
Refrences & Litretures:
  
268.      Journal:'Allelopathy Journal'      Year:'2009'      Volume:'24'      Page:'225'      DOI:''      Title:'Allelopathic Plants. 19. Barley (Hordeum vulgare L)'
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