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Oleraceins B
PHCD compound ID : 2645
Chemical Names :
Oleraceins B
Molecular Formula : C25H27N1O12
Molecular Weight : 533.153325
More Details :
Names & Synonyms: (2S)-5-hydroxy-1-[(E)-3-(4-hydroxy-3-methoxy-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-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)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-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]-5-oxidanyl-2,3-dihydroindole-2-carboxylic acid , (2S)-5-hydroxy-1-[(E)-3-(4-hydroxy-3-methoxy-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](Oc2cc3c(cc2O)C[C@H](N3C(=O)/C=C/c2ccc(c(c2)OC)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C25H27NO12/c1-36-17-6-11(2-4-15(17)28)3-5-20(30)26-13-9-18(16(29)8-12(13)7-14(26)24(34)35)37-25-23(33)22(32)21(31)19(10-27)38-25/h2-6,8-9,14,19,21-23,25,27-29,31-33H,7,10H2,1H3,(H,34,35)/b5-3+/t14-,19+,21+,22-,23+,25+/m0/s1
InChi Key : InChIKey=HTRBZHHBMJDWGG-CGHSGWKJSA-N
PubChem ID : 21574473
Rotatable bond count : 8 Rule of five : 2
Hydrogen bond acceptor count : 13 Ionization potential : 8.575789
Hydrogen bond donor count : 7 Electric dipole moment : 7.370
XLogP : -0.785 VDW volume : 462.481592
Molecular weight : 533.153325 HOMO-LUMO gap : 7.718000
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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