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ScientificNameLabel
Marrubiin
PHCD compound ID : 5479
Chemical Names :
Marrubiin
Molecular Formula : C20H28O4
Molecular Weight : 332.198759
More Details :
Names & Synonyms: (1R,4S,8S,9R,10R,12R)-9-[2-(3-furyl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one , (1R,4S,8S,9R,10R,12R)-9-[2-(3-furanyl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one , (1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one , (1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one , (1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-9-oxidanyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
Smiles: C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@]([C@@]1(O)CCc1cocc1)(C)CCC3)C
InChi : InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1
InChi Key : InChIKey=HQLLRHCTVDVUJB-OBHOOXMTSA-N
PubChem ID : 73401
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 9.337708
Hydrogen bond donor count : 1 Electric dipole moment : 3.307
XLogP : 2.896 VDW volume : 321.401847
Molecular weight : 332.198759 HOMO-LUMO gap : 9.846000
Herb list :
Refrences & Litretures:
  
916.      Journal:'Natural Product Communications'      Year:'2014'      Volume:'9'      Page:'903'      DOI:'10.1177/1934578X1400900705'      Title:'Chemical Constituents of Marrubium vulgare as Potential Inhibitors of Nitric Oxide and Respiratory Burst'
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