NP-MRD: Showing NP-Card for 5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0292480)

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Record Information

Version

2.0

Created at

2022-09-10 00:02:06 UTC

Updated at

2022-09-10 00:02:06 UTC

NP-MRD ID

NP0292480

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

5-Hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Cistanche deserticola. 5-Hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181501462D          

 56 60  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   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    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 40 52  1  0  0  0  0
 10 52  1  0  0  0  0
 52 53  1  0  0  0  0
  6 54  1  0  0  0  0
 54 55  2  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
    6.2080   -1.8975   -3.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656   -2.4925   -3.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -2.7587   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -2.4449   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -2.6917    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -3.2838    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -3.5408    1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -2.3769    2.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -2.0819    1.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.9089    2.2879 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0075    0.0637    1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.3801    0.4099 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5933    0.1755   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    0.6669   -1.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    2.0292   -1.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2975    2.5356   -3.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    1.7935   -4.2100 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7969    2.4037   -5.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    3.7402   -5.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    1.8844   -4.5790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7297    0.7436   -5.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    1.8182   -3.3949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5520    2.4824   -3.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    2.4389   -2.1337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8254    3.8417   -2.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1895   -1.6492    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0648   -7.9967    2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3819   -5.4079    3.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5901   -0.0666    2.0828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3177    1.2179    2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    1.8242    3.1524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1397    2.1820    4.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    3.4189    4.5025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8660    3.5471    5.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    4.4867    4.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9754    5.7569    4.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    4.1493    3.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3343    5.2855    2.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2546   -1.9804   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6080   -4.4555    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1406   -1.4924    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -0.6205    3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    1.4671    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    0.7464   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -0.9009   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    2.5445   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.7492   -4.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    2.4436   -5.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    1.9143   -6.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    4.1350   -4.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    2.7578   -5.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   -0.0859   -4.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    0.7854   -3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    1.8472   -4.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2080    1.0709    3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    3.4915    3.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    4.2699    5.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6447    3.8686    6.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0674    5.7007    4.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52101  1  1
 53102  1  0
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 56104  1  0
M  END


  Mrv1533004181501462D          

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 35 37  1  0  0  0  0
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 32 39  1  0  0  0  0
 26 40  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 40 52  1  0  0  0  0
 10 52  1  0  0  0  0
 52 53  1  0  0  0  0
  6 54  1  0  0  0  0
 54 55  2  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292480

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CCOC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC(=O)C=CC3=CC=C(O)C(O)=C3)C(OC3OC(C)C(O)C(O)C3O)C2O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-4-7-21(49-2)20(40)12-17)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-3-6-18(38)19(39)11-16/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3

> <INCHI_KEY>
MQDZZCJYWRZONM-UHFFFAOYSA-N

> <FORMULA>
C36H48O20

> <MOLECULAR_WEIGHT>
800.76

> <EXACT_MASS>
800.273893946

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
79.41131551374005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.805516229333332

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.058485127586435

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.142790683555601

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505497283866

> <JCHEM_POLAR_SURFACE_AREA>
313.44

> <JCHEM_REFRACTIVITY>
185.29870000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   54                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   52                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   12   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32                                                       
CONECT   40   26   41   52                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42   51                                                  
CONECT   51   50                                                            
CONECT   52   40   10   53                                                  
CONECT   53   52                                                            
CONECT   54    6   55                                                       
CONECT   55   54    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
5-Hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₄₈O₂₀

Average Mass

800.7600 Da

Monoisotopic Mass

800.27389 Da

IUPAC Name

5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CCOC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC(=O)C=CC3=CC=C(O)C(O)=C3)C(OC3OC(C)C(O)C(O)C3O)C2O)C=C1O

InChI Identifier

InChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-4-7-21(49-2)20(40)12-17)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-3-6-18(38)19(39)11-16/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3

InChI Key

MQDZZCJYWRZONM-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

Species Name	Source	Reference
Cistanche deserticola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Unsaturated fatty acid
Fatty acid
Fatty acyl
Carboxamide group
Primary carboxylic acid amide
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxygen compound
Organic oxide
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.11	ALOGPS
logP	-0.81	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	185.3 m³·mol⁻¹	ChemAxon
Polarizability	79.41 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0292480)

MOL for NP0292480 (5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0292480 (5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0292480 (5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0292480 (5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0292480 (5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0292480 (5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0292480 (5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0292480 (5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0292480 (5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0292480 (5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)