NP-MRD: Showing NP-Card for 5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid (NP0260743)

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Record Information

Version

2.0

Created at

2022-09-08 02:59:36 UTC

Updated at

2022-09-08 02:59:36 UTC

NP-MRD ID

NP0260743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

Description

5-({4,5-Dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. 5-({4,5-Dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161515452D          

 42 44  0  0  0  0            999 V2000
   -3.9849    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
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   -2.3376    4.8058   -0.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    4.9803    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    6.2036    1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    7.0212    1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    6.4452    2.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    3.6377   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    2.4128   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    1.8784   -0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446    1.8645    0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    0.7117    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -0.5395    0.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7712   -0.8332   -0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -1.4243    0.3231 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8192    0.8354   -2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3696   -3.6090    1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0409   -3.5598    2.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -1.6938    1.3244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4200   -2.5878    0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -2.8054    0.8994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8367   -4.1626    1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   -4.5447    1.5269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1066   -6.0090    1.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592   -6.7103    0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -4.3903    0.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2102   -4.9779    0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586   -2.9101   -0.0289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7378   -2.2795    1.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -2.3802   -0.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1842   -2.7745   -1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1005    7.3552    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8831   -1.2159   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9550    2.6418   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0912    0.2998   -4.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -0.1677   -2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  1
  2  4  1  0
  4  5  1  0
  5  7  1  0
  5  6  2  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
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 39 40  1  0
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 41 42  1  0
 30 13  1  0
 41 32  1  0
 25 20  1  0
  1 43  1  0
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  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  0
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 12 52  1  0
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 32 70  1  1
 34 71  1  1
 35 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  6
 38 76  1  0
 39 77  1  6
 40 78  1  0
 41 79  1  6
 42 80  1  0
M  END


  Mrv1533004161515452D          

 42 44  0  0  0  0            999 V2000
   -3.9849    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)(CC(O)=O)CC(=O)OCC1OC(OCC=CC2=CC=CC=C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O15/c1-27(37,10-17(29)30)11-18(31)39-13-16-24(42-26-22(35)20(33)19(32)15(12-28)40-26)21(34)23(36)25(41-16)38-9-5-8-14-6-3-2-4-7-14/h2-8,15-16,19-26,28,32-37H,9-13H2,1H3,(H,29,30)

> <INCHI_KEY>
GPOFKRODKLWYCU-UHFFFAOYSA-N

> <FORMULA>
C27H38O15

> <MOLECULAR_WEIGHT>
602.586

> <EXACT_MASS>
602.221070524

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.574477394349266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.8096296856666672

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.940122930654569

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753163146380148

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565298843

> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999994

> <JCHEM_REFRACTIVITY>
138.6646000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -7.438   0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.898  -2.104   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -10.669  -1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -9.336   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    8                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   15   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   13   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Value	Source
5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₂₇H₃₈O₁₅

Average Mass

602.5860 Da

Monoisotopic Mass

602.22107 Da

IUPAC Name

5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)(CC(O)=O)CC(=O)OCC1OC(OCC=CC2=CC=CC=C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H38O15/c1-27(37,10-17(29)30)11-18(31)39-13-16-24(42-26-22(35)20(33)19(32)15(12-28)40-26)21(34)23(36)25(41-16)38-9-5-8-14-6-3-2-4-7-14/h2-8,15-16,19-26,28,32-37H,9-13H2,1H3,(H,29,30)

InChI Key

GPOFKRODKLWYCU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Alkyl aryl ethers

Alternative Parents

Substituents

Alkyl aryl ether
Vinylogous ester
Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.66	ALOGPS
logP	-1.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.13 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	138.66 m³·mol⁻¹	ChemAxon
Polarizability	59.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75041586

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid (NP0260743)

MOL for NP0260743 (5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D MOL for NP0260743 (5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D SDF for NP0260743 (5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D-SDF for NP0260743 (5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid)

PDB for NP0260743 (5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D PDB for NP0260743 (5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid)

SMILES for NP0260743 (5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid)

INCHI for NP0260743 (5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid)

Structure for NP0260743 (5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D Structure for NP0260743 (5-({4,5-dihydroxy-6-[(3-phenylprop-2-en-1-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid)