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ScientificNameLabel
2"-(S)-alpha-methylbutyrylalkannin
PHCD compound ID : 5537
Chemical Names :
2"-(S)-alpha-methylbutyrylalkannin
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] (2S)-2-methylbutanoate , (2S)-2-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] (2S)-2-methylbutanoate , [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (2S)-2-methylbutanoate , [(1S)-1-[5,8-bis(oxidanyl)-1,4-bis(oxidanylidene)naphthalen-2-yl]-4-methyl-pent-3-enyl] (2S)-2-methylbutanoate , (2S)-2-methylbutyric acid [(1S)-1-(5,8-dihydroxy-1,4-diketo-2-naphthyl)-4-methyl-pent-3-enyl] ester
Smiles: CC[C@@H](C(=O)O[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)C
InChi : InChI=1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3/t12-,17-/m0/s1
InChi Key : InChIKey=ODQATBANLZCROD-SJCJKPOMSA-N
PubChem ID : 637472
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 9.134711
Hydrogen bond donor count : 2 Electric dipole moment : 2.124
XLogP : 2.58 VDW volume : 367.808909
Molecular weight : 372.157288 HOMO-LUMO gap : 7.197000
Herb list :
Refrences & Litretures:
  
934.      Journal:'Molecules'      Year:'2012'      Volume:'17'      Page:'14310'      DOI:'10.3390/molecules171214310'      Title:'Antimicrobial and Cytotoxic Isohexenylnaphthazarins from Arnebia euchroma (Royle) Jonst. (Boraginaceae) Callus and Cell Suspension Culture'
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