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ScientificNameLabel
Rutamarin
PHCD compound ID : 3140
Chemical Names :
Rutamarin
Molecular Formula : C21H24O5
Molecular Weight : 356.162374
More Details :
Names & Synonyms: [1-[6-(1,1-dimethylallyl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]-1-methyl-ethyl] acetate , acetic acid 2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g][1]benzopyran-2-yl]propan-2-yl ester , 2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate , 2-[6-(2-methylbut-3-en-2-yl)-7-oxidanylidene-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl ethanoate , acetic acid [1-[6-(1,1-dimethylallyl)-7-keto-2,3-dihydrofuro[3,2-g]chromen-2-yl]-1-methyl-ethyl] ester
Smiles: C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C
InChi : InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1
InChi Key : InChIKey=AWMHMGFGCLBSAY-SFHVURJKSA-N
PubChem ID : 26948
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 8.814443
Hydrogen bond donor count : 0 Electric dipole moment : 5.705
XLogP : 4.18 VDW volume : 349.298682
Molecular weight : 356.162374 HOMO-LUMO gap : 8.014000
Herb list :
Refrences & Litretures:
  
429.      Journal:'Planta Med'      Year:'2009'      Volume:'75'      Page:'195'      DOI:'10.1055/s-0028-1088397'      Title:'In silico Target Fishing for Rationalized Ligand Discovery Exemplified on Constituents of Ruta graveolens'
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