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ScientificNameLabel
Epidermin
PHCD compound ID : 2402
Chemical Names :
Epidermin
Molecular Formula : C98H141N25O23S4
Molecular Weight : 2163.9515
More Details :
Names & Synonyms:
Smiles: NCCCC[C@@H](C(=O)N/C(=C\C)/C(=O)NCC(=O)N[C@@H]1CSC[C@@H]2NC(=O)[C@H](Cc3ccc(cc3)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccccc1)CC(=O)N)CS/C=C\NC2=O)NC(=O)[C@@H](NC(=O)[C@H]1CS[C@@H](C)[C@H](NC(=O)[C@@H]2CSC[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](CC)C)N)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)[C@H](CC)C)Cc2ccccc2)C(=O)N2[C@H](C(=O)NCC(=O)N1)CCC2)C
InChi : InChI=1S/C98H141N25O23S4/c1-9-51(4)77(102)96(144)107-54(7)81(129)117-70-48-149-49-71(120-97(145)78(52(5)10-2)121-89(137)65(40-57-25-16-13-17-26-57)113-85(133)62(112-92(70)140)28-19-21-35-100)94(142)122-79-55(8)150-50-72(109-76(127)44-105-95(143)73-29-22-37-123(73)98(79)146)90(138)106-53(6)80(128)111-61(27-18-20-34-99)84(132)110-60(11-3)82(130)104-43-75(126)108-68-47-148-46-67-83(131)103-36-38-147-45-69(93(141)115-64(87(135)118-67)41-58-30-32-59(124)33-31-58)119-88(136)66(42-74(101)125)116-86(134)63(114-91(68)139)39-56-23-14-12-15-24-56/h11-17,23-26,30-33,36,38,51-55,61-73,77-79,124H,9-10,18-22,27-29,34-35,37,39-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,143)(H,106,138)(H,107,144)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,140)(H,113,133)(H,114,139)(H,115,141)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,145)(H,121,137)(H,122,142)/b38-36-,60-11-/t51-,52+,53+,54+,55+,61+,62+,63+,64+,65+,66+,67+,68-,69+,70-,71+,72-,73+,77+,78+,79+/m1/s1
InChi Key : InChIKey=CXTXHTVXPMOOSW-LPPHXZOXSA-N
PubChem ID : 70698381
Rotatable bond count : 44 Rule of five : 3
Hydrogen bond acceptor count : 48 Ionization potential : 8.551091
Hydrogen bond donor count : 25 Electric dipole moment : 16.274
XLogP : 2.152 VDW volume : 2036.138461
Molecular weight : 2163.9515 HOMO-LUMO gap : 7.844000
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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