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ScientificNameLabel
Sclarene
PHCD compound ID : 1006
Chemical Names :
Sclarene
Molecular Formula : C20H32
Molecular Weight : 272.250401
More Details :
Names & Synonyms: (4aS,5S,8aS)-1,1,4a-trimethyl-6-methylene-5-(3-methylenepent-4-enyl)decalin , (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylene-8-(3-methylenepent-4-enyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene , (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-(3-methylidenepent-4-enyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene
Smiles: C=CC(=C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C
InChi : InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1
InChi Key : InChIKey=KYLKKZSVPLUGCC-CMKODMSKSA-N
PubChem ID : 11323257
Rotatable bond count : 4 Rule of five : 1
Hydrogen bond acceptor count : 0 Ionization potential : 9.426839
Hydrogen bond donor count : 0 Electric dipole moment : 1.366
XLogP : 8.946 VDW volume : 321.853858
Molecular weight : 272.250401 HOMO-LUMO gap : 9.852000
Herb list :
Refrences & Litretures:
  
100.      Journal:'Research Journal of Biological Sciences'      Year:'2007'      Volume:'2'      Page:'155'      DOI:''      Title:'Antistreptococcal and Antioxidant Activity of Essential Oil from Matricaria chamomilla L'
203.      Journal:'Food Chemistry'      Year:'2011'      Volume:'128'      Page:'1017'      DOI:'10.1016/j.foodchem.2011.04.007'      Title:'Chemical composition and antimicrobial activity of Vitex agnus-castus L. fruits and leaves essential oils'
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