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ScientificNameLabel
janerin
PHCD compound ID : 5750
Chemical Names :
janerin
Molecular Formula : C19H22O7
Molecular Weight : 362.136553
More Details :
Names & Synonyms: [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylene-2-oxo-spiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate , 2-(hydroxymethyl)-2-propenoic acid [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylene-2-oxo-4-spiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]yl] ester , [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate , [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate , [(3aR,4S,6aR,8S,9R,9aS,9bS)-3,6-dimethylidene-8-oxidanyl-2-oxidanylidene-spiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate , 2-methylolacrylic acid [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-2-keto-3,6-dimethylene-spiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] ester
Smiles: OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@]1([C@H](C2)O)OC1
InChi : InChI=1S/C19H22O7/c1-8-4-12(25-17(22)9(2)6-20)14-10(3)18(23)26-16(14)15-11(8)5-13(21)19(15)7-24-19/h11-16,20-21H,1-7H2/t11-,12-,13-,14+,15-,16-,19+/m0/s1
InChi Key : InChIKey=HEJVISJCOQSDIH-URUZQALBSA-N
PubChem ID : 14021480
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : 10.191273
Hydrogen bond donor count : 2 Electric dipole moment : 7.729
XLogP : -0.591 VDW volume : 336.103625
Molecular weight : 362.136553 HOMO-LUMO gap : 9.602000
Herb list :
Refrences & Litretures:
  
991.      Journal:'Natural Product research'      Year:'2018'      Volume:'32'      Page:'1436'      DOI:'10.1080/14786419.2017.1344661'      Title:'Screening of several biological activities induced by different sesquiterpene lactones isolated from Centaurea behen L. and Rhaponticum repens (L.) Hidalgo'
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