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ScientificNameLabel
iso-valerylalkannin
PHCD compound ID : 5551
Chemical Names :
iso-valerylalkannin
Molecular Formula : C21H24O6
Molecular Weight : 372.157288
More Details :
Names & Synonyms: [(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbutanoate , 3-methylbutanoic acid [(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methylpent-3-enyl] ester , [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbutanoate , [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbutanoate , [(1S)-1-[5,8-bis(oxidanyl)-1,4-bis(oxidanylidene)naphthalen-2-yl]-4-methyl-pent-3-enyl] 3-methylbutanoate , 3-methylbutyric acid [(1S)-1-(5,8-dihydroxy-1,4-diketo-2-naphthyl)-4-methyl-pent-3-enyl] ester
Smiles: CC(CC(=O)O[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)C
InChi : InChI=1S/C21H24O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,10,12,17,22-23H,8-9H2,1-4H3/t17-/m0/s1
InChi Key : InChIKey=UTOUNDHZJFIVPK-KRWDZBQOSA-N
PubChem ID : 5318685
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 9.179458
Hydrogen bond donor count : 2 Electric dipole moment : 2.267
XLogP : 2.795 VDW volume : 367.808909
Molecular weight : 372.157288 HOMO-LUMO gap : 7.181000
Herb list :
Refrences & Litretures:
  
937.      Journal:'Phytochemistry Letters'      Year:'2020'      Volume:'37'      Page:'106'      DOI:'10.1016/j.phytol.2020.04.004'      Title:'Two new dimeric naphthoquinones from Arnebia euchroma'
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