NP-MRD: Showing NP-Card for 3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate (NP0204575)

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Record Information

Version

2.0

Created at

2022-09-05 00:16:32 UTC

Updated at

2022-09-05 00:16:32 UTC

NP-MRD ID

NP0204575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate

Description

3,5-Bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. 3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate is found in Scrophularia nodosa. 3,5-Bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161501412D          

 53 58  0  0  0  0            999 V2000
   -4.9603   -1.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   -1.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    1.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    0.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    3.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    3.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    3.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -2.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -2.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -4.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -4.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -5.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -0.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -1.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -0.9075    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 32 35  1  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  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 41  1  0  0  0  0
 24 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
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 23 46  1  0  0  0  0
 42 46  1  0  0  0  0
 21 47  1  0  0  0  0
 12 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  6 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
   10.9304    4.9110    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1915    4.5774    2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1238    3.7029    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4364    3.4105    3.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702    2.5456    3.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111    1.9807    2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780    1.0736    2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521    0.4857    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.4201    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -0.6082    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.0717   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -1.9478   -0.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0619   -3.3434   -0.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1990   -3.8415    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821   -4.1627   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5854   -4.6902    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677   -4.0087   -1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -4.2476   -0.3880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8495   -4.7734    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -3.7581   -0.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   -2.4381   -0.6878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6485   -2.0805   -1.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -1.5539   -0.9099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0155   -2.2995   -1.3624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1438   -1.9941   -2.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -1.4448   -1.7368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4048   -1.7095   -2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567   -1.2954   -1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.0399   -1.3561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1378    0.3382   -0.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7393    1.5970   -0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0191    1.4874    0.4771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9192    1.7808   -0.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0029    2.5029   -0.1066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0993    2.4799   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4673    1.1614   -1.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520    1.8328    1.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8329    2.2901    1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5711    2.1413    2.2489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0521    3.1813    3.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2384    2.4612    1.6228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2725    2.2318    2.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    0.4318    1.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    1.0663    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    0.8104   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -0.1413   -1.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5711   -1.5148   -0.9434 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9880   -1.7319   -2.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -0.7517   -3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -0.9584   -4.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    0.3985   -2.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6888    2.2694    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    3.1458    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2683    4.0119    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062    5.5313    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7867    5.5055    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    3.8755    4.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461    2.3299    4.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858    0.8978    2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3410   -3.2798   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801   -4.3097   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -5.8023    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.3467    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764   -5.2036   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -5.0317    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -5.5784    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -3.9117    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -2.1659    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -1.4910    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -3.3939   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558   -1.2938   -3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5679   -2.8176   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1816   -1.8298   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718    0.7179   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -0.3899    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023    0.4591    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7458    3.5814    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6797    2.9029   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9846    0.8111   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3278   -0.0160   -5.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -1.7346   -5.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -1.2400   -4.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966    1.8259   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.3564   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
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 53 97  1  0
M  END


  Mrv1533004161501412D          

 53 58  0  0  0  0            999 V2000
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    4.8753   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -2.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -2.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -4.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -4.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -5.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -0.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -1.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -0.9075    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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
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 13 18  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 32 35  1  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  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 41  1  0  0  0  0
 24 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
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 23 46  1  0  0  0  0
 42 46  1  0  0  0  0
 21 47  1  0  0  0  0
 12 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  6 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=CC(=O)OC2C(OC(C)=O)C(C)OC(OC3C4OC4(CO)C4C3C=COC4OC3OC(CO)C(O)C(O)C3O)C2OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O18/c1-15-27(47-16(2)38)29(50-22(40)10-7-18-5-8-19(44-4)9-6-18)30(48-17(3)39)34(46-15)51-28-20-11-12-45-32(23(20)35(14-37)31(28)53-35)52-33-26(43)25(42)24(41)21(13-36)49-33/h5-12,15,20-21,23-34,36-37,41-43H,13-14H2,1-4H3

> <INCHI_KEY>
RRBUKTFTHGQFCF-UHFFFAOYSA-N

> <FORMULA>
C35H44O18

> <MOLECULAR_WEIGHT>
752.719

> <EXACT_MASS>
752.252764577

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.35423017284938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.3972590156666683

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.166493774543529

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.203215698428314

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601929344

> <JCHEM_POLAR_SURFACE_AREA>
247.95999999999995

> <JCHEM_REFRACTIVITY>
172.39500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate

> <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      -9.259  -3.427   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.373  -1.891   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.100  -1.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.214   0.511   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.941   1.378   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.554   0.708   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.281   1.575   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.894   0.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.621   1.772   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.734   3.308   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.234   1.103   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.040   1.969   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.926   3.505   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.461   4.174   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.575   5.710   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.698   6.576   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.962   6.379   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.199   4.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.085   5.907   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.586   3.702   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.700   2.166   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.087   1.497   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.200  -0.039   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.510  -0.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.988  -0.419   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.101  -1.484   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.734  -2.980   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.256  -3.411   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.889  -4.906   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.002  -5.971   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.480  -5.541   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.592  -6.606   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.071  -6.175   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.437  -4.680   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.226  -8.102   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.338  -9.167   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.747  -8.532   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.381 -10.028   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.635  -7.467   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.157  -7.898   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.143  -2.345   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.608  -2.459   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.560  -3.998   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.204  -4.727   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.082  -2.251   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.025  -1.034   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.426   1.300   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.540  -0.236   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.267  -1.103   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.381  -2.638   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.120  -0.433   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.440  -0.828   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.713  -1.694   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   52                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   47                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   47                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   46                                                  
CONECT   24   23   25   41                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
CONECT   41   28   24   42                                                  
CONECT   42   41   43   45   46                                             
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45   23   42                                                  
CONECT   47   21   12   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52    6   53                                                       
CONECT   53   52    3                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
3,5-Bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoic acid	Generator
3,5-Bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₅H₄₄O₁₈

Average Mass

752.7190 Da

Monoisotopic Mass

752.25276 Da

IUPAC Name

3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate

Traditional Name

3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=CC(=O)OC2C(OC(C)=O)C(C)OC(OC3C4OC4(CO)C4C3C=COC4OC3OC(CO)C(O)C(O)C3O)C2OC(C)=O)C=C1

InChI Identifier

InChI=1S/C35H44O18/c1-15-27(47-16(2)38)29(50-22(40)10-7-18-5-8-19(44-4)9-6-18)30(48-17(3)39)34(46-15)51-28-20-11-12-45-32(23(20)35(14-37)31(28)53-35)52-33-26(43)25(42)24(41)21(13-36)49-33/h5-12,15,20-21,23-34,36-37,41-43H,13-14H2,1-4H3

InChI Key

RRBUKTFTHGQFCF-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
Scrophularia nodosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.08	ALOGPS
logP	-0.4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	247.96 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	172.4 m³·mol⁻¹	ChemAxon
Polarizability	74.35 Å³	ChemAxon
Number of Rings	6	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

78410709

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate (NP0204575)

MOL for NP0204575 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D MOL for NP0204575 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D SDF for NP0204575 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0204575 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate)

PDB for NP0204575 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D PDB for NP0204575 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate)

SMILES for NP0204575 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate)

INCHI for NP0204575 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate)

Structure for NP0204575 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate)

3D Structure for NP0204575 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-methoxyphenyl)prop-2-enoate)