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ScientificNameLabel
Andropholide
PHCD compound ID : 1128
Chemical Names :
Andropholide
Molecular Formula : C20H30O5
Molecular Weight : 350.209324
More Details :
Names & Synonyms: (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one , (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxy-2-oxolanone , (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one , (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-oxidanyl-oxolan-2-one , (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one
Smiles: OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1\[C@H](O)COC1=O)C
InChi : InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1
InChi Key : InChIKey=BOJKULTULYSRAS-OTESTREVSA-N
PubChem ID : 5318517
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 10.025422
Hydrogen bond donor count : 3 Electric dipole moment : 3.395
XLogP : 2.913 VDW volume : 353.448533
Molecular weight : 350.209324 HOMO-LUMO gap : 9.543000
Herb list :
Refrences & Litretures:
  
115.      Journal:'Asian Pac J Trop Biomed'      Year:'2015'      Volume:'5'      Page:'458'      DOI:''      Title:'Phytochemistry of the essential oil of Melissa officinalis L. growing wild in Morocco: Preventive approach against nosocomial infections'
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