NP-MRD: Showing NP-Card for (1s,6s,7r)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate (NP0241425)

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Record Information

Version

2.0

Created at

2022-09-07 01:30:25 UTC

Updated at

2022-09-07 01:30:26 UTC

NP-MRD ID

NP0241425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,6s,7r)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate

Description

(1S,6S,7R)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. (1s,6s,7r)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate is found in Viburnum tinus. Based on a literature review very few articles have been published on (1S,6S,7R)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203302D          

 54 57  0  0  1  0            999 V2000
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1681   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -2.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -2.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -3.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594   -3.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   -4.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -4.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3018   -2.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -1.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -2.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987   -2.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -3.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -4.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -4.6509    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 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
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 10 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 37 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -3.7576    6.5162    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    6.3144    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    4.9846    1.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    3.9510    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    4.1231   -0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    2.6310    1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    1.5473    0.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2651    0.8867   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -0.5792   -0.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1435   -1.0883   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -1.8810   -1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -1.4222   -1.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -0.9809   -0.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0507   -1.5930   -0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -1.7641   -1.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1558   -2.3063   -1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898   -3.5691   -0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -0.6004   -2.2483 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1129    0.1050   -2.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    0.2930   -2.4148 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1176    1.5479   -2.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    0.6610   -0.8362 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4100    0.6320   -0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.5495    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288    0.4663    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    0.5535    1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    0.6931    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389    0.6897    1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    0.9299    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7641    0.9239    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8745    0.6694    3.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1450    0.6727    3.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435    0.4337    3.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903    0.4434    3.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -0.8745   -2.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -0.2080   -2.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -0.7485   -1.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1919   -0.0570   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753   -2.1140   -1.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084   -2.7015   -2.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -1.9966   -3.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205   -4.1942   -2.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5411   -4.5695   -3.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -6.0857   -4.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9425   -4.0026   -4.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -0.6918   -0.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3090    0.4640    0.8915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6630    0.8100    1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    0.0888    2.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    0.8995    3.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    2.0628    3.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    0.4538    4.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    1.2428    5.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    2.5173    5.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    5.7368    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792    7.5294    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098    6.4096   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    6.6361    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    7.0297    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    1.9872   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    1.2975   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    0.9844    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -1.1741    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -2.8564   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -2.2520   -2.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -0.8461    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -2.5995   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387   -1.6849   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -2.4111   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -3.3715    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -1.0503   -3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    1.0389   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -0.1863   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    2.1816   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    0.6830   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    0.4296    2.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    0.8375    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    1.1262    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    1.1132    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6116    1.4668    4.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8058    0.2332    4.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283    0.2413    3.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -1.2308   -3.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597   -0.2644   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8733   -0.4598   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840   -4.6030   -2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3395   -4.6462   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -4.2118   -4.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806   -6.5049   -3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6889   -6.3751   -3.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3422   -6.4408   -5.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0726   -3.3442   -4.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1785   -3.4028   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7229   -4.7897   -4.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682   -1.6332    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    1.8006    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    0.6380    6.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342    1.5178    5.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    3.3669    5.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    2.7740    6.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    2.4854    4.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 46  1  0
 46 47  1  0
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 46 37  1  0
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 43 45  1  0
 37 36  1  0
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 35 10  2  0
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 18 19  1  0
 18 20  1  0
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 20 22  1  0
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 23 24  1  0
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 27 28  1  0
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 31 32  1  0
 31 33  1  0
 33 34  2  0
 47  7  1  0
 22 13  1  0
 34 28  1  0
 10  9  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  7 60  1  6
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  9 63  1  1
 46 96  1  1
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 53 98  1  0
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 54100  1  0
 54101  1  0
 54102  1  0
 38 84  1  0
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 38 86  1  0
 42 87  1  0
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 44 91  1  0
 44 92  1  0
 45 93  1  0
 45 94  1  0
 45 95  1  0
 35 83  1  0
 11 64  1  0
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 13 66  1  1
 15 67  1  6
 16 68  1  0
 16 69  1  0
 17 70  1  0
 18 71  1  6
 19 72  1  0
 20 73  1  6
 21 74  1  0
 22 75  1  6
 26 76  1  0
 27 77  1  0
 29 78  1  0
 30 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
M  END


  Mrv1652309072203302D          

 54 57  0  0  1  0            999 V2000
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   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1681   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -2.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -2.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -3.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594   -3.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   -4.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -4.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3018   -2.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -1.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -2.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987   -2.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -3.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -4.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -4.6509    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 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
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 10 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 37 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)O[C@H]1CC2C([C@@]1(O)OC(=O)OCC)[C@](C)(OC(=O)CC(C)C)OC=C2COC1OC(CO)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O18/c1-6-46-33(43)51-25-15-23-21(18-49-35(5,53-27(40)14-19(3)4)31(23)36(25,45)54-34(44)47-7-2)17-48-32-30(29(42)28(41)24(16-37)50-32)52-26(39)13-10-20-8-11-22(38)12-9-20/h8-13,18-19,23-25,28-32,37-38,41-42,45H,6-7,14-17H2,1-5H3/b13-10+/t23?,24?,25-,28?,29?,30?,31?,32?,35-,36-/m0/s1

> <INCHI_KEY>
TXBXKTCBHQVGDF-QNTHRGHTSA-N

> <FORMULA>
C36H48O18

> <MOLECULAR_WEIGHT>
768.762

> <EXACT_MASS>
768.284064706

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.80562137615256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6S,7R)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <JCHEM_LOGP>
3.885251057999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.55495869710155

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.367178942040871

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810841994313346

> <JCHEM_POLAR_SURFACE_AREA>
252.49999999999994

> <JCHEM_REFRACTIVITY>
181.3050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,7R)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.940  -3.970   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.400  -3.970   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.630  -2.637   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.320  -3.970   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.258   2.547   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.258   4.087   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.924   4.857   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.924   6.397   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590   7.167   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.590   8.707   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.258   7.167   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.258   8.707   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.925   7.167   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.591   4.857   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.925   4.087   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.259   4.857   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.259   6.397   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.592   4.087   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.926   4.857   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.260   4.087   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.593   4.857   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.927   4.087   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.927   2.547   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.261   1.777   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.593   1.777   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.260   2.547   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.914  -4.023   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.934  -4.023   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.461  -5.470   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.977  -5.737   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.471  -6.649   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.998  -8.096   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.514  -8.364   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.008  -9.276   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.430  -4.058   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.992  -3.591   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.328  -5.094   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.797  -5.555   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.194  -6.136   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.530  -7.639   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.603  -8.682   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   47                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   46                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35   10   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   46                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   37    9   47                                                  
CONECT   47   46    7   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Value	Source
(1S,6S,7R)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₃₆H₄₈O₁₈

Average Mass

768.7620 Da

Monoisotopic Mass

768.28406 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCOC(=O)O[C@H]1CC2C([C@@]1(O)OC(=O)OCC)[C@](C)(OC(=O)CC(C)C)OC=C2COC1OC(CO)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C36H48O18/c1-6-46-33(43)51-25-15-23-21(18-49-35(5,53-27(40)14-19(3)4)31(23)36(25,45)54-34(44)47-7-2)17-48-32-30(29(42)28(41)24(16-37)50-32)52-26(39)13-10-20-8-11-22(38)12-9-20/h8-13,18-19,23-25,28-32,37-38,41-42,45H,6-7,14-17H2,1-5H3/b13-10+/t23?,24?,25-,28?,29?,30?,31?,32?,35-,36-/m0/s1

InChI Key

TXBXKTCBHQVGDF-QNTHRGHTSA-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
Viburnum tinus	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Styrene
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Carbonic acid diester
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carbonic acid derivative
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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

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

162817622

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,6s,7r)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate (NP0241425)

MOL for NP0241425 ((1s,6s,7r)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D MOL for NP0241425 ((1s,6s,7r)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D SDF for NP0241425 ((1s,6s,7r)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D-SDF for NP0241425 ((1s,6s,7r)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

PDB for NP0241425 ((1s,6s,7r)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D PDB for NP0241425 ((1s,6s,7r)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

SMILES for NP0241425 ((1s,6s,7r)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

INCHI for NP0241425 ((1s,6s,7r)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

Structure for NP0241425 ((1s,6s,7r)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D Structure for NP0241425 ((1s,6s,7r)-4-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-6,7-bis[(ethoxycarbonyl)oxy]-7-hydroxy-1-methyl-4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)