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Oleraceins D
PHCD compound ID : 2647
Chemical Names :
Oleraceins D
Molecular Formula : C31H37N1O17
Molecular Weight : 695.206149
More Details :
Names & Synonyms: (2S)-5-hydroxy-1-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-indoline-2-carboxylic acid , (2S)-5-hydroxy-1-[(E)-3-[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-1-oxoprop-2-enyl]-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2,3-dihydroindole-2-carboxylic acid , (2S)-5-hydroxy-1-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid , (2S)-6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-[(E)-3-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methoxy-phenyl]prop-2-enoyl]-5-oxidanyl-2,3-dihydroindole-2-carboxylic acid , (2S)-5-hydroxy-1-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]acryloyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-indoline-2-carboxylic acid
Smiles: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)N2[C@@H](Cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C31H37NO17/c1-45-19-6-12(2-4-17(19)46-30-27(41)25(39)23(37)20(10-33)48-30)3-5-22(36)32-14-9-18(16(35)8-13(14)7-15(32)29(43)44)47-31-28(42)26(40)24(38)21(11-34)49-31/h2-6,8-9,15,20-21,23-28,30-31,33-35,37-42H,7,10-11H2,1H3,(H,43,44)/b5-3+/t15-,20+,21+,23+,24+,25-,26-,27+,28+,30+,31+/m0/s1
InChi Key : InChIKey=GRIGERORCOQKIJ-PYCQGYPLSA-N
PubChem ID : 21574475
Rotatable bond count : 11 Rule of five : 3
Hydrogen bond acceptor count : 18 Ionization potential : 8.378224
Hydrogen bond donor count : 10 Electric dipole moment : 7.511
XLogP : -2.091 VDW volume : 597.852174
Molecular weight : 695.206149 HOMO-LUMO gap : 7.639000
Herb list :
Refrences & Litretures:
  
309.      Journal:'BioMed Research International'      Year:'2015'      Volume:''      Page:'925631'      DOI:'10.1155/2015/925631'      Title:'Portulaca oleracea L.: A Review of Phytochemistry and Pharmacological Effects'
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