NP-MRD: Showing NP-Card for 3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate (NP0253555)

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Record Information

Version

2.0

Created at

2022-09-07 17:27:30 UTC

Updated at

2022-09-07 17:27:30 UTC

NP-MRD ID

NP0253555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate

Description

3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]Oct-2-en-2-yl]prop-2-enoate belongs to the class of organic compounds known as cyclohexylphenols. Cyclohexylphenols are compounds containing a cyclohexane lined to a phenol group. 3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate is found in Helicteres isora. 3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]Oct-2-en-2-yl]prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503022D          

 54 58  0  0  0  0            999 V2000
   -2.0512   -6.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -5.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911   -4.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -4.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213   -3.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472   -3.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0816   -1.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -1.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -2.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -3.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314   -2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -3.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -0.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095   -1.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -1.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    0.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455    2.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    5.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    4.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    2.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    3.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    4.0086    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  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  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  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
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 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  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  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  2  0  0  0  0
 43 50  1  0  0  0  0
 41 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

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    2.7588    2.9190   -0.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2776    2.9582   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    2.8774    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    1.6384    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    1.4477    2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806    2.5553    2.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404    2.4240    4.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300    3.8215    2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    4.9541    3.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615    3.9563    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    2.9384   -1.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.7697   -2.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    0.8864   -1.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    1.7197   -3.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    0.8031   -3.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -0.4816   -3.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -1.1360   -4.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -2.6393   -4.3982 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0635   -3.0290   -4.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7835   -2.4815   -5.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -2.4297   -2.8538 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9482   -3.2890   -1.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -1.3287   -2.4045 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3538    0.6169    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817    1.0777    3.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    2.3263    3.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793    2.7776    4.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    2.0495    5.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    2.5175    7.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    0.8267    5.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    0.0506    6.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7175    0.5803    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256    0.9959    2.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184    0.8766    0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885    1.6246   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -2.8568   -3.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4478   -4.2466   -2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -4.9735   -3.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6838   -6.2806   -3.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3719   -8.3675   -2.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2540   -4.1124   -4.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -3.1535   -5.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -1.8175   -3.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602   -2.7972   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4446   -0.8180   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END


  Mrv1533004241503022D          

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    0.0328    0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095   -1.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -1.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    0.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455    2.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    5.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    4.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    2.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    3.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    4.0086    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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  7 14  1  0  0  0  0
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 20 27  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 35  1  0  0  0  0
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 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
 28 38  1  0  0  0  0
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 38 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  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
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 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 43 50  1  0  0  0  0
 41 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)C=CC1=CC2C(O)C(O)C1C(C2C1=CC=C(O)C(O)=C1)C(=O)OC(CC1=CC=C(O)C(O)=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C38H38O16/c1-51-36(48)28(13-17-3-7-22(39)25(42)11-17)53-30(45)10-6-19-15-21-31(20-5-9-24(41)27(44)16-20)33(32(19)35(47)34(21)46)38(50)54-29(37(49)52-2)14-18-4-8-23(40)26(43)12-18/h3-12,15-16,21,28-29,31-35,39-44,46-47H,13-14H2,1-2H3

> <INCHI_KEY>
HKKNRFULXDWCCV-UHFFFAOYSA-N

> <FORMULA>
C38H38O16

> <MOLECULAR_WEIGHT>
750.706

> <EXACT_MASS>
750.215985144

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
73.27018061854551

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.965401322000001

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.281300261781194

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.80433580086603

> <JCHEM_PKA_STRONGEST_BASIC>
-3.295903806017253

> <JCHEM_POLAR_SURFACE_AREA>
267.03999999999996

> <JCHEM_REFRACTIVITY>
187.37760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.243 -10.410   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.997  -8.890   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.208  -7.902   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.683  -8.343   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.848  -6.389   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.370  -6.149   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.922  -4.711   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.443  -4.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.995  -3.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.026  -1.835   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.578  -0.398   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.504  -2.076   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.535  -0.879   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.952  -3.514   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.852  -5.159   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.231  -4.712   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.466  -6.104   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.114  -3.374   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.317  -1.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.505   0.124   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.062   1.661   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.944   2.012   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.613   1.660   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.180   2.114   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.715   0.124   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.072  -0.835   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.436  -0.733   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.624   0.308   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.555   1.333   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.043   1.043   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.964   2.208   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.477   1.919   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.982   0.464   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.584   0.235   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.975  -0.701   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.737  -2.341   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.463  -0.411   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.304  -0.703   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.027  -2.527   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.930   1.094   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.649   3.096   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.504   3.561   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.868   4.703   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.328   4.728   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.421   6.073   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.370   7.395   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.379   8.740   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.910   7.370   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.701   8.692   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.659   6.025   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.795   4.184   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.634   2.834   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.036   5.295   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.336   6.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7                                                       
CONECT   15    5   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27   29   38                                                  
CONECT   29   28   22   30                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30                                                       
CONECT   38   28   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   51                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43                                                       
CONECT   51   41   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoic acid	Generator

Chemical Formula

C₃₈H₃₈O₁₆

Average Mass

750.7060 Da

Monoisotopic Mass

750.21599 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)C=CC1=CC2C(O)C(O)C1C(C2C1=CC=C(O)C(O)=C1)C(=O)OC(CC1=CC=C(O)C(O)=C1)C(=O)OC

InChI Identifier

InChI=1S/C38H38O16/c1-51-36(48)28(13-17-3-7-22(39)25(42)11-17)53-30(45)10-6-19-15-21-31(20-5-9-24(41)27(44)16-20)33(32(19)35(47)34(21)46)38(50)54-29(37(49)52-2)14-18-4-8-23(40)26(43)12-18/h3-12,15-16,21,28-29,31-35,39-44,46-47H,13-14H2,1-2H3

InChI Key

HKKNRFULXDWCCV-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
Helicteres isora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexylphenols. Cyclohexylphenols are compounds containing a cyclohexane lined to a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cyclohexylphenols

Direct Parent

Cyclohexylphenols

Alternative Parents

Substituents

Cyclohexylphenol
Tetracarboxylic acid or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.38	ALOGPS
logP	2.97	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.8	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	267.04 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	187.38 m³·mol⁻¹	ChemAxon
Polarizability	73.27 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 3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate (NP0253555)

MOL for NP0253555 (3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate)

3D MOL for NP0253555 (3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate)

3D SDF for NP0253555 (3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate)

3D-SDF for NP0253555 (3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate)

PDB for NP0253555 (3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate)

3D PDB for NP0253555 (3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate)

SMILES for NP0253555 (3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate)

INCHI for NP0253555 (3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate)

Structure for NP0253555 (3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate)

3D Structure for NP0253555 (3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-[5-(3,4-dihydroxyphenyl)-6-({[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7,8-dihydroxybicyclo[2.2.2]oct-2-en-2-yl]prop-2-enoate)