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ScientificNameLabel
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More Details :
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| Names & Synonyms: |
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-cyclohexanecarboxylic acid , (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enoxy]-1-cyclohexanecarboxylic acid , (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid , (1S,3R,4R,5R)-3-[(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid , (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-cyclohexanecarboxylic acid
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| Smiles: |
COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C[C@H]([C@H]2O)O)C(=O)O)ccc1O
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| InChi : |
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1
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| InChi Key : |
InChIKey=RAGZUCNPTLULOL-KJJWLSQTSA-N
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| PubChem ID : |
9799386
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| Rotatable bond count : |
6
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Rule of five : |
0
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| Hydrogen bond acceptor count : |
9
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Ionization potential : |
8.877533
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| Hydrogen bond donor count : |
5
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Electric dipole moment : |
5.367
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| XLogP : |
-0.808
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VDW volume : |
330.268568
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| Molecular weight : |
368.110732
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HOMO-LUMO gap : |
8.015000
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| Herb list : |
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| Refrences & Litretures: |
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