NP-MRD: Showing NP-Card for (2e)-3-{4-[(1s)-2-(acetyloxy)-1-[(1r,3r,4s,6s,7s)-7-(acetyloxy)-3-[(3r,4r)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1h-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate (NP0216548)

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Record Information

Version

2.0

Created at

2022-09-05 16:33:59 UTC

Updated at

2022-09-05 16:33:59 UTC

NP-MRD ID

NP0216548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-{4-[(1s)-2-(acetyloxy)-1-[(1r,3r,4s,6s,7s)-7-(acetyloxy)-3-[(3r,4r)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1h-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate

Description

(2E)-3-{4-[(1S)-2-(acetyloxy)-1-[(1R,3R,4S,6S,7S)-7-(acetyloxy)-3-[(3R,4R)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1H-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (2e)-3-{4-[(1s)-2-(acetyloxy)-1-[(1r,3r,4s,6s,7s)-7-(acetyloxy)-3-[(3r,4r)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1h-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate is found in Pinus taeda. Based on a literature review very few articles have been published on (2E)-3-{4-[(1S)-2-(acetyloxy)-1-[(1R,3R,4S,6S,7S)-7-(acetyloxy)-3-[(3R,4R)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1H-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218342D          

 55 58  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    2.8579    5.7750    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
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  1  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
    0.0000   -0.8250    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   -0.4125    0.0000 O   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
    2.8579   -0.8250    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  1  0  0  0  0
  6  7  2  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
 10 12  2  0  0  0  0
  5 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 17  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 26 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 49 54  1  0  0  0  0
 54 55  2  0  0  0  0
 44 55  1  0  0  0  0
 23 55  1  0  0  0  0
M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
    4.7093   -2.8272    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054   -1.7599    0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0951    0.9899    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271    1.1802    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    2.3345   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5748    2.4157   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9148    2.9039   -1.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5032    2.1758   -2.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8151    2.6091   -4.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445    1.1138   -2.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    2.0162    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    1.8164    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    0.5446    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    0.4686    0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -0.6223    0.7651 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8678   -0.8059    2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    0.3493    2.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    0.4008    4.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    1.6035    4.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -0.5980    4.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -0.5171   -0.0031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8482    0.5187    0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9176    1.3930   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    2.5120    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658    3.4592   -0.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.3841    3.0932   -1.8022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7719    3.0476   -2.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5585    4.6857   -3.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8525   -0.8247    0.8850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3087   -1.0785    2.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -0.0700    2.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578    0.3016    2.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621    1.3990    2.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8015   -0.2859    1.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -2.0081    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848   -3.1788    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -4.3736   -0.2705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2165   -5.3736    0.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -6.3984    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -4.2004   -0.6111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3771   -4.7637   -1.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -5.8703   -2.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -6.4526   -3.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4995    3.2210   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9050    3.1579    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0274    1.4375   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7914    3.1407   -4.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    3.1955   -4.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9127    1.6767   -4.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5175    3.0224   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    2.6645    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -1.5595    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   -0.9354    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -1.6887    2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621    2.0775    5.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    1.1970    5.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    2.3003    3.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -0.2898   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    0.9280    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0137   -4.8892    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -7.5082   -3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 59  1  0
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 54103  1  0
 49 99  1  1
 52100  1  0
 52101  1  0
 52102  1  0
 46 95  1  6
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 45 94  1  0
 38 88  1  6
 39 89  1  0
 39 90  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
M  END


  Mrv1652309052218342D          

 55 58  0  0  1  0            999 V2000
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    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  1  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
    0.0000   -0.8250    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   -0.4125    0.0000 O   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
    2.8579   -0.8250    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  1  0  0  0  0
  6  7  2  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
 10 12  2  0  0  0  0
  5 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 17  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 26 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 49 54  1  0  0  0  0
 54 55  2  0  0  0  0
 44 55  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C=C(C=C[C@H]1OC(C)=O)[C@@H]1O[C@@H]([C@H](COC(C)=O)OC2=CC=C(\C=C\COC(C)=O)C=C2OC)C2=C[C@H](OC(C)=O)[C@@H](OC)C=C2[C@H]1COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H48O15/c1-22(41)49-15-9-10-27-11-13-33(34(16-27)46-6)54-38(21-51-24(3)43)40-30-19-37(53-26(5)45)36(48-8)18-29(30)31(20-50-23(2)42)39(55-40)28-12-14-32(52-25(4)44)35(17-28)47-7/h9-14,16-19,31-32,35-40H,15,20-21H2,1-8H3/b10-9+/t31-,32-,35-,36+,37+,38+,39+,40-/m1/s1

> <INCHI_KEY>
UAUULMPZEMTKGA-CHOQEAPVSA-N

> <FORMULA>
C40H48O15

> <MOLECULAR_WEIGHT>
768.809

> <EXACT_MASS>
768.299320846

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
80.1171897673978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-{4-[(1S)-2-(acetyloxy)-1-[(1R,3R,4S,6S,7S)-7-(acetyloxy)-3-[(3R,4R)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1H-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate

> <JCHEM_LOGP>
1.7241095573333316

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6676158736936366

> <JCHEM_POLAR_SURFACE_AREA>
177.65

> <JCHEM_REFRACTIVITY>
197.29229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{4-[(1S)-2-(acetyloxy)-1-[(1R,3R,4S,6S,7S)-7-(acetyloxy)-3-[(3R,4R)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1H-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -3.080   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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000  -3.080   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    3   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24   55                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   26                                                       
CONECT   38   25   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   38   45   55                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49   55                                                       
CONECT   55   54   44   23                                                  
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Value	Source
(2E)-3-{4-[(1S)-2-(acetyloxy)-1-[(1R,3R,4S,6S,7S)-7-(acetyloxy)-3-[(3R,4R)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1H-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetic acid	Generator

Chemical Formula

C₄₀H₄₈O₁₅

Average Mass

768.8090 Da

Monoisotopic Mass

768.29932 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C=C(C=C[C@H]1OC(C)=O)[C@@H]1O[C@@H]([C@H](COC(C)=O)OC2=CC=C(\C=C\COC(C)=O)C=C2OC)C2=C[C@H](OC(C)=O)[C@@H](OC)C=C2[C@H]1COC(C)=O

InChI Identifier

InChI=1S/C40H48O15/c1-22(41)49-15-9-10-27-11-13-33(34(16-27)46-6)54-38(21-51-24(3)43)40-30-19-37(53-26(5)45)36(48-8)18-29(30)31(20-50-23(2)42)39(55-40)28-12-14-32(52-25(4)44)35(17-28)47-7/h9-14,16-19,31-32,35-40H,15,20-21H2,1-8H3/b10-9+/t31-,32-,35-,36+,37+,38+,39+,40-/m1/s1

InChI Key

UAUULMPZEMTKGA-CHOQEAPVSA-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
Pinus taeda	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Benzopyran
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Carboxylic acid ester
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	1.72	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	177.65 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	197.29 m³·mol⁻¹	ChemAxon
Polarizability	80.12 Å³	ChemAxon
Number of Rings	4	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

163189507

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-3-{4-[(1s)-2-(acetyloxy)-1-[(1r,3r,4s,6s,7s)-7-(acetyloxy)-3-[(3r,4r)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1h-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate (NP0216548)

MOL for NP0216548 ((2e)-3-{4-[(1s)-2-(acetyloxy)-1-[(1r,3r,4s,6s,7s)-7-(acetyloxy)-3-[(3r,4r)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1h-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate)

3D MOL for NP0216548 ((2e)-3-{4-[(1s)-2-(acetyloxy)-1-[(1r,3r,4s,6s,7s)-7-(acetyloxy)-3-[(3r,4r)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1h-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate)

3D SDF for NP0216548 ((2e)-3-{4-[(1s)-2-(acetyloxy)-1-[(1r,3r,4s,6s,7s)-7-(acetyloxy)-3-[(3r,4r)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1h-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate)

3D-SDF for NP0216548 ((2e)-3-{4-[(1s)-2-(acetyloxy)-1-[(1r,3r,4s,6s,7s)-7-(acetyloxy)-3-[(3r,4r)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1h-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate)

PDB for NP0216548 ((2e)-3-{4-[(1s)-2-(acetyloxy)-1-[(1r,3r,4s,6s,7s)-7-(acetyloxy)-3-[(3r,4r)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1h-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate)

3D PDB for NP0216548 ((2e)-3-{4-[(1s)-2-(acetyloxy)-1-[(1r,3r,4s,6s,7s)-7-(acetyloxy)-3-[(3r,4r)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1h-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate)

SMILES for NP0216548 ((2e)-3-{4-[(1s)-2-(acetyloxy)-1-[(1r,3r,4s,6s,7s)-7-(acetyloxy)-3-[(3r,4r)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1h-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate)

INCHI for NP0216548 ((2e)-3-{4-[(1s)-2-(acetyloxy)-1-[(1r,3r,4s,6s,7s)-7-(acetyloxy)-3-[(3r,4r)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1h-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate)

Structure for NP0216548 ((2e)-3-{4-[(1s)-2-(acetyloxy)-1-[(1r,3r,4s,6s,7s)-7-(acetyloxy)-3-[(3r,4r)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1h-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate)

3D Structure for NP0216548 ((2e)-3-{4-[(1s)-2-(acetyloxy)-1-[(1r,3r,4s,6s,7s)-7-(acetyloxy)-3-[(3r,4r)-4-(acetyloxy)-3-methoxycyclohexa-1,5-dien-1-yl]-4-[(acetyloxy)methyl]-6-methoxy-3,4,6,7-tetrahydro-1h-2-benzopyran-1-yl]ethoxy]-3-methoxyphenyl}prop-2-en-1-yl acetate)