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ScientificNameLabel
Botrydiol
PHCD compound ID : 5188
Chemical Names :
Botrydiol
Molecular Formula : C17H30O5
Molecular Weight : 314.209324
More Details :
Names & Synonyms: [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate , acetic acid [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] ester , [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate , [(1R,3aR,4S,6R,7R,7aR)-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-7a-oxidanyl-2,3a,4,5,6,7-hexahydroinden-4-yl] ethanoate , acetic acid [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,3,3,6-tetramethyl-1,7-dimethylol-2,3a,4,5,6,7-hexahydroinden-4-yl] ester
Smiles: OC[C@H]1[C@H](C)C[C@@H]([C@@H]2[C@@]1(O)[C@@](C)(CO)CC2(C)C)OC(=O)C
InChi : InChI=1S/C17H30O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h10,12-14,18-19,21H,6-9H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1
InChi Key : InChIKey=ZTCADFMXQOOSBU-GKKOWQTJSA-N
PubChem ID : 637196
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 10.091801
Hydrogen bond donor count : 3 Electric dipole moment : 5.186
XLogP : 2.765 VDW volume : 319.189955
Molecular weight : 314.209324 HOMO-LUMO gap : 11.080000
Herb list :
Refrences & Litretures:
  
821.      Journal:'Journal of Essential Oil Bearing Plants'      Year:'2018'      Volume:'21'      Page:'164'      DOI:'10.1080/0972060X.2018.1451394'      Title:'Evaluation of the Wound Healing Activity of Chenopodium botrys Leaves Essential Oil in Rats (A Short-Term Study)'
822.      Journal:'International Journal of Pharmacognosy and Phytochemical Research'      Year:'2016'      Volume:'8'      Page:'1881'      DOI:''      Title:'Chemical Composition and Antibacterial Properties of Chenopodium botrys L. Essential Oil'
824.      Journal:'Macedonian pharmaceutical bulletin'      Year:'2014'      Volume:'60'      Page:'45'      DOI:''      Title:'Chemical composition of Chenopodium botrys L. (Chenopodiaceae) essential oil'
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