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Oleraceins C
PHCD compound ID : 2646
Chemical Names :
Oleraceins C
Molecular Formula : C30H35N1O16
Molecular Weight : 665.195584
More Details :
Names & Synonyms: (2S)-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1-[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-enoyl]indoline-2-carboxylic acid , (2S)-5-hydroxy-1-[(E)-1-oxo-3-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]prop-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-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-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]oxyphenyl]prop-2-enoyl]-5-oxidanyl-2,3-dihydroindole-2-carboxylic acid , (2S)-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1-[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]acryloyl]indoline-2-carboxylic acid
Smiles: OC[C@H]1O[C@@H](Oc2ccc(cc2)/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/C30H35NO16/c32-10-19-22(36)24(38)26(40)29(46-19)44-14-4-1-12(2-5-14)3-6-21(35)31-15-9-18(17(34)8-13(15)7-16(31)28(42)43)45-30-27(41)25(39)23(37)20(11-33)47-30/h1-6,8-9,16,19-20,22-27,29-30,32-34,36-41H,7,10-11H2,(H,42,43)/b6-3+/t16-,19+,20+,22+,23+,24-,25-,26+,27+,29+,30+/m0/s1
InChi Key : InChIKey=FDKIQKZQSBQELL-DBIVONCISA-N
PubChem ID : 21574474
Rotatable bond count : 10 Rule of five : 2
Hydrogen bond acceptor count : 17 Ionization potential : 8.321041
Hydrogen bond donor count : 10 Electric dipole moment : 7.895
XLogP : -2.12 VDW volume : 571.765963
Molecular weight : 665.195584 HOMO-LUMO gap : 7.661000
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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