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ScientificNameLabel
Hordatine B
PHCD compound ID : 2409
Chemical Names :
Hordatine B
Molecular Formula : C29H40N8O5
Molecular Weight : 580.312166
More Details :
Names & Synonyms: (2S,3S)-N-(4-guanidinobutyl)-5-[(E)-3-(4-guanidinobutylamino)-3-oxo-prop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrobenzofuran-3-carboxamide , (2S,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrobenzofuran-3-carboxamide , (2S,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-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)-7-methoxy-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)-7-methoxy-coumaran-3-carboxamide
Smiles: COc1cc(/C=C/C(=O)NCCCCNC(=N)N)cc2c1O[C@@H]([C@H]2C(=O)NCCCCNC(=N)N)c1ccc(cc1)O
InChi : InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m0/s1
InChi Key : InChIKey=LRLXAXGCQUOKIO-LHYVIZPNSA-N
PubChem ID : 72193633
Rotatable bond count : 19 Rule of five : 3
Hydrogen bond acceptor count : 13 Ionization potential : 8.583499
Hydrogen bond donor count : 9 Electric dipole moment : 9.007
XLogP : 0.771 VDW volume : 554.194806
Molecular weight : 580.312166 HOMO-LUMO gap : 8.065000
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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