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ScientificNameLabel
Lawsowaseem
PHCD compound ID : 2513
Chemical Names :
Lawsowaseem
Molecular Formula : C39H54O6
Molecular Weight : 618.392039
More Details :
Names & Synonyms: (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid , (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]methyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid , (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxidanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid , (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxyphenyl)acryloyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Smiles: O=C(OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)/C=C/c1ccc(cc1)O
InChi : InChI=1S/C39H54O6/c1-34(2)19-21-39(33(43)44)22-20-37(5)27(28(39)23-34)12-13-30-35(3)17-16-31(41)36(4,29(35)15-18-38(30,37)6)24-45-32(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/b14-9+/t28-,29+,30+,31-,35-,36+,37+,38+,39-/m0/s1
InChi Key : InChIKey=APFPLZLTXJYXMM-NRPIHKFBSA-N
PubChem ID : 102586825
Rotatable bond count : 6 Rule of five : 1
Hydrogen bond acceptor count : 6 Ionization potential : 9.049303
Hydrogen bond donor count : 3 Electric dipole moment : 2.844
XLogP : 9.491 VDW volume : 632.347256
Molecular weight : 618.392039 HOMO-LUMO gap : 8.610000
Herb list :
Refrences & Litretures:
  
289.      Journal:'International Journal of Pharmaceutical Sciences and Drug Research'      Year:'2010'      Volume:'2'      Page:'91'      DOI:''      Title:'Lawsonia inermis Linnaeus: A Phytopharmacological Review'
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