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Oleraceins A
PHCD compound ID : 2644
Chemical Names :
Oleraceins A
Molecular Formula : C24H25N1O11
Molecular Weight : 503.142761
More Details :
Names & Synonyms: (2S)-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)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-hydroxyphenyl)-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-hydroxyphenyl)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-hydroxyphenyl)prop-2-enoyl]-5-oxidanyl-2,3-dihydroindole-2-carboxylic acid , (2S)-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)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(cc2)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C24H25NO11/c26-10-18-20(30)21(31)22(32)24(36-18)35-17-9-14-12(8-16(17)28)7-15(23(33)34)25(14)19(29)6-3-11-1-4-13(27)5-2-11/h1-6,8-9,15,18,20-22,24,26-28,30-32H,7,10H2,(H,33,34)/b6-3+/t15-,18+,20+,21-,22+,24+/m0/s1
InChi Key : InChIKey=VICXKBPMEPRWFK-GTKZJKJXSA-N
PubChem ID : 21574472
Rotatable bond count : 7 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 8.542987
Hydrogen bond donor count : 7 Electric dipole moment : 6.567
XLogP : -0.814 VDW volume : 436.395381
Molecular weight : 503.142761 HOMO-LUMO gap : 7.734000
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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