NP-MRD: Showing NP-Card for (1r,5r,6r,7s,13s,21r)-5,13-bis(4-hydroxyphenyl)-7-[(2r,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol (NP0294732)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 03:24:55 UTC

Updated at

2022-09-10 03:24:55 UTC

NP-MRD ID

NP0294732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5r,6r,7s,13s,21r)-5,13-bis(4-hydroxyphenyl)-7-[(2r,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

Description

CHEMBL452122 belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. (1r,5r,6r,7s,13s,21r)-5,13-bis(4-hydroxyphenyl)-7-[(2r,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol is found in Serpocaulon triseriale. Based on a literature review very few articles have been published on CHEMBL452122.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205242D          

 60 69  0  0  1  0            999 V2000
    9.2302    4.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238    3.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9351    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287    2.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111    2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2047    1.2154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    0.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807   -0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919   -0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   -1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8968   -1.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -1.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7630   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518   -0.0055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3341   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575   -1.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    0.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3533    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6484    3.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    4.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773    3.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709    2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    0.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7758    1.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    0.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5014    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    1.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    0.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.7988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1644   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -3.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -4.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -4.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -1.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -0.9113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5800   -1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9096   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159    0.7974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6336    1.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    2.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    3.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  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
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 25 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  6  0  0  0
 35 22  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 46 52  1  0  0  0  0
 45 53  1  0  0  0  0
 21 53  1  0  0  0  0
 45 54  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  1  0  0  0
  9 56  1  0  0  0  0
 56 57  1  0  0  0  0
  6 57  1  0  0  0  0
 57 58  1  1  0  0  0
  5 59  1  0  0  0  0
 59 60  2  0  0  0  0
  2 60  1  0  0  0  0
M  END

     RDKit          3D

 96105  0  0  0  0  0  0  0  0999 V2000
   -7.5624    1.5941    4.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0244    0.9433    3.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4713   -0.3033    2.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455   -0.9851    1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9674   -0.4387    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -1.0468   -0.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9452   -1.1032   -0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059   -1.4142   -1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -2.2220   -2.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -2.5643   -3.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -3.3806   -4.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -2.0915   -3.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -1.2722   -2.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.8163   -3.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -0.9322   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -0.0956   -0.6058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0203   -0.5767   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -1.9162   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -2.8500   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   -2.3795   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -1.5545    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -0.1920    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    0.2870   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    1.6460   -0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    2.1322   -0.9730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4373    3.5613   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    4.2063   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    5.5714   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    6.2819   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    7.6471    0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    5.6607   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    4.3051   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    1.3684   -0.8026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1423    1.9785    0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.7001    0.4354 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9034    0.5302    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    1.2035    2.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    2.0318    2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154    1.0813    4.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    0.2824    4.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    0.1282    5.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3910   -0.3920    3.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -0.2810    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887   -1.0278    1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   -1.1790   -0.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7780   -1.8550   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -1.0991   -2.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531   -1.6849   -3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3102   -3.0495   -3.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0893   -3.6430   -4.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7165   -3.8392   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533   -3.2386   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -2.0018    0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    0.2007   -0.4489 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6601    1.0551   -0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3654   -2.7580   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8667   -2.4099   -0.5560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2700   -2.4493   -0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209    0.8343    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385    1.5070    2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3784    2.2141    4.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2648   -0.7767    3.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3222   -1.9666    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254   -0.4038   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287   -3.7091   -4.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -2.3382   -4.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -0.2455   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -0.3155    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -3.8312   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -3.4570   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    1.9808   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    3.6583   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    6.0348   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    8.1521    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    6.2279    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    3.8432   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    1.5693   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304    1.6507    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298    1.7582    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    2.5356    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    1.6314    4.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252   -0.4761    6.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358   -1.0366    3.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104   -0.0232   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6242   -1.0477   -3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0804   -3.7355   -3.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357   -4.9200   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -3.8116   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    0.2948   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    1.9079    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2488   -3.8855   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107   -2.4327   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199   -3.1262    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5172   -3.4050   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380    1.2914    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873    2.4980    2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
 58 57  1  0
 57 56  1  0
 56  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 60  1  0
 60 59  2  0
  8 15  1  0
 15 16  1  0
 16 33  1  0
 33 34  1  0
 33 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  2  0
 22 35  1  0
 35 54  1  0
 54 55  1  0
 54 45  1  0
 45 44  1  0
 44 43  1  0
 43 42  2  0
 42 40  1  0
 40 41  1  0
 40 39  2  0
 39 37  1  0
 37 38  1  0
 37 36  2  0
 45 53  1  0
 53 21  1  0
 21 20  2  0
 20 18  1  0
 18 19  1  0
 18 17  2  0
 45 46  1  6
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
  6 57  1  0
 59  5  1  0
 17 16  1  0
 52 46  1  0
 32 26  1  0
 10  9  1  0
 17 23  1  0
 21 22  1  0
 36 35  1  0
 36 43  1  0
 58 94  1  0
 57 93  1  1
 56 91  1  0
 56 92  1  0
  6 64  1  6
  4 63  1  0
  3 62  1  0
  1 61  1  0
 60 96  1  0
 59 95  1  0
 16 68  1  1
 33 77  1  6
 34 78  1  0
 25 71  1  6
 35 79  1  6
 54 89  1  6
 55 90  1  0
 42 83  1  0
 41 82  1  0
 39 81  1  0
 38 80  1  0
 20 70  1  0
 19 69  1  0
 47 84  1  0
 48 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
 27 72  1  0
 28 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 14 67  1  0
 12 66  1  0
 11 65  1  0
M  END


  Mrv1652309102205242D          

 60 69  0  0  1  0            999 V2000
    9.2302    4.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238    3.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9351    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287    2.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111    2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2047    1.2154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    0.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807   -0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919   -0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   -1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8968   -1.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -1.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7630   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518   -0.0055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3341   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575   -1.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    0.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3533    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6484    3.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    4.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773    3.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709    2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    0.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7758    1.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    0.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5014    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    1.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    0.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.7988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1644   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -3.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -4.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -4.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -1.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -0.9113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5800   -1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9096   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159    0.7974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6336    1.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    2.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    3.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  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
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 25 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  6  0  0  0
 35 22  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 46 52  1  0  0  0  0
 45 53  1  0  0  0  0
 21 53  1  0  0  0  0
 45 54  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  1  0  0  0
  9 56  1  0  0  0  0
 56 57  1  0  0  0  0
  6 57  1  0  0  0  0
 57 58  1  1  0  0  0
  5 59  1  0  0  0  0
 59 60  2  0  0  0  0
  2 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C4[C@@H]5[C@@H](O)[C@@](OC6=CC(O)=CC(O)=C56)(OC4=CC(O)=C13)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C45H36O15/c46-21-7-1-18(2-8-21)40-30(54)15-25-26(50)16-28(52)34(42(25)57-40)37-35-29(53)17-32-36(43(35)58-41(39(37)55)19-3-9-22(47)10-4-19)38-33-27(51)13-24(49)14-31(33)59-45(60-32,44(38)56)20-5-11-23(48)12-6-20/h1-14,16-17,30,37-41,44,46-56H,15H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1

> <INCHI_KEY>
PMDYNLFGCCRGRX-HMQYECKYSA-N

> <FORMULA>
C45H36O15

> <MOLECULAR_WEIGHT>
816.768

> <EXACT_MASS>
816.205420459

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
82.63130293530381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(4-hydroxyphenyl)-7-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <JCHEM_LOGP>
5.821866059999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.051030742131793

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.6659000143658

> <JCHEM_PKA_STRONGEST_BASIC>
-5.176589509261423

> <JCHEM_POLAR_SURFACE_AREA>
259.44999999999993

> <JCHEM_REFRACTIVITY>
210.76189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(4-hydroxyphenyl)-7-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0      17.230   8.429   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.218   6.889   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.545   6.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.534   4.568   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.194   3.809   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.182   2.269   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.842   1.509   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.831  -0.031   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.158  -0.811   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.146  -2.351   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.474  -3.131   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.807  -3.111   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.479  -2.331   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.139  -3.090   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.491  -0.791   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.163  -0.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.824  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.812  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.427  -3.722   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.472  -3.070   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.144  -2.289   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.156  -0.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.496   0.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.508   1.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.848   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.859   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.532   4.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.544   6.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.883   6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.895   8.470   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.211   6.150   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.199   4.610   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.175   1.530   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.515   2.289   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.076   0.348   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.536   0.360   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.149   1.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.246   2.931   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.665   2.261   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.567   1.180   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.083   1.590   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.954  -0.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.439  -0.721   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.427  -2.261   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.507  -3.358   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.907  -4.776   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.835  -6.005   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.235  -7.423   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.706  -7.612   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.106  -9.031   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.778  -6.383   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.379  -4.965   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.047  -3.370   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.755  -1.701   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.549  -3.020   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      18.498  -0.052   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.510   1.488   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      19.849   2.248   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      15.866   4.589   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.878   6.129   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   60                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   59                                                  
CONECT    6    5    7   57                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   56                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   53                                                  
CONECT   22   21   23   35                                                  
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
CONECT   33   25   16   34                                                  
CONECT   34   33                                                            
CONECT   35   22   36   54                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   36   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   53   54                                             
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   46                                                       
CONECT   53   45   21                                                       
CONECT   54   45   35   55                                                  
CONECT   55   54                                                            
CONECT   56    9   57                                                       
CONECT   57   56    6   58                                                  
CONECT   58   57                                                            
CONECT   59    5   60                                                       
CONECT   60   59    2                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₃₆O₁₅

Average Mass

816.7680 Da

Monoisotopic Mass

816.20542 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C4[C@@H]5[C@@H](O)[C@@](OC6=CC(O)=CC(O)=C56)(OC4=CC(O)=C13)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)=C(O)C=C2O

InChI Identifier

InChI=1S/C45H36O15/c46-21-7-1-18(2-8-21)40-30(54)15-25-26(50)16-28(52)34(42(25)57-40)37-35-29(53)17-32-36(43(35)58-41(39(37)55)19-3-9-22(47)10-4-19)38-33-27(51)13-24(49)14-31(33)59-45(60-32,44(38)56)20-5-11-23(48)12-6-20/h1-14,16-17,30,37-41,44,46-56H,15H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1

InChI Key

PMDYNLFGCCRGRX-HMQYECKYSA-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
Serpocaulon triseriale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
A-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Pyranoflavonoid
Flavan-3-ol
3-hydroxyflavonoid
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan
Pyranochromene
Benzopyran
1-benzopyran
Chromane
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen 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

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

8638535

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10463123

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5r,6r,7s,13s,21r)-5,13-bis(4-hydroxyphenyl)-7-[(2r,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol (NP0294732)

MOL for NP0294732 ((1r,5r,6r,7s,13s,21r)-5,13-bis(4-hydroxyphenyl)-7-[(2r,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D MOL for NP0294732 ((1r,5r,6r,7s,13s,21r)-5,13-bis(4-hydroxyphenyl)-7-[(2r,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D SDF for NP0294732 ((1r,5r,6r,7s,13s,21r)-5,13-bis(4-hydroxyphenyl)-7-[(2r,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D-SDF for NP0294732 ((1r,5r,6r,7s,13s,21r)-5,13-bis(4-hydroxyphenyl)-7-[(2r,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

PDB for NP0294732 ((1r,5r,6r,7s,13s,21r)-5,13-bis(4-hydroxyphenyl)-7-[(2r,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D PDB for NP0294732 ((1r,5r,6r,7s,13s,21r)-5,13-bis(4-hydroxyphenyl)-7-[(2r,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

SMILES for NP0294732 ((1r,5r,6r,7s,13s,21r)-5,13-bis(4-hydroxyphenyl)-7-[(2r,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

INCHI for NP0294732 ((1r,5r,6r,7s,13s,21r)-5,13-bis(4-hydroxyphenyl)-7-[(2r,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

Structure for NP0294732 ((1r,5r,6r,7s,13s,21r)-5,13-bis(4-hydroxyphenyl)-7-[(2r,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D Structure for NP0294732 ((1r,5r,6r,7s,13s,21r)-5,13-bis(4-hydroxyphenyl)-7-[(2r,3s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)