NP-MRD: Showing NP-Card for Bishassanidin (NP0063039)

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Record Information

Version

2.0

Created at

2022-04-28 07:32:50 UTC

Updated at

2022-04-28 07:32:50 UTC

NP-MRD ID

NP0063039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bishassanidin

Description

(7R)-5-hydroxy-7-[(3R)-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,6H,7H,8H-pyrano[3,2-g]chromene-2,6-dione belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Bishassanidin is found in Citrus hassaku . Based on a literature review very few articles have been published on (7R)-5-hydroxy-7-[(3R)-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,6H,7H,8H-pyrano[3,2-g]chromene-2,6-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209322D          

 58 63  0  0  1  0            999 V2000
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    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
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197    3.3000    0.0000 C   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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  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
    5.0013    1.2375    0.0000 C   0  0  2  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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    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   -2.4750    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
    0.0000   -0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  6  0  0  0
 27 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 29 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
  8 53  1  0  0  0  0
  1 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
   -9.6527    1.4315    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4948    2.5037    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1387    3.0458   -0.2017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1215    3.8987   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8312    3.9594    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146    1.9468   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0395    1.8725    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    0.8167    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710    0.7743    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474    1.7563    2.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -0.2744    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -1.2454    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -1.2109   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -2.2302   -1.6783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8082   -2.0495   -2.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -2.3700   -2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -3.5866   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -4.6974   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -0.1687   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443   -0.0322   -1.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019    0.9399   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1845    0.9885   -1.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -2.2244    0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -2.2094    0.5614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2910   -2.0870   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -3.6713    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -1.2375    1.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3745   -0.3684    1.6693 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6371   -1.1405    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0233    1.2941    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771    2.7307    0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0761    3.0380   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    3.5805    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    3.1106   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168    3.7385    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    0.5183    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    1.0346   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690    0.3224   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4368    0.8434   -0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350   -1.0412   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7282   -1.7381   -0.2523 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1535   -1.6917   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8289   -1.0396    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6590   -3.1606    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7631   -3.8438    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893   -1.6149    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -0.8038    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174   -1.4226    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512   -2.7432    1.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    1.4258    1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    0.9053    0.9505 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0765    0.1014    3.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6238    0.9993    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3655    2.9699   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449    3.9641   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8971    3.5172   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4805    4.9215   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6647    4.6328    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7988    3.2522    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    4.4222    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225    2.6377    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    1.8610    2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8401   -2.9699   -3.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7288   -2.1548   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7808   -1.1410   -3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -3.0968   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -1.3916   -2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -2.8141   -3.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552   -3.6212   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -5.6487   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -4.6695   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -3.1085   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -1.5142   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -1.7929   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -3.7561    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -4.0199    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -4.3748    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -1.9059    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.0371    2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    3.8629   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    3.4157   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    2.1659   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635    3.1772    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    4.6294    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    3.6363    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    2.8493   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    3.9881   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    3.9983    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2353   -1.5655   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   -0.7982   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2098   -1.6882    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282209322D          

 58 63  0  0  1  0            999 V2000
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    5.1113   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5901    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  1  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  5 11  2  0  0  0  0
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  9 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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 36 37  2  0  0  0  0
 31 38  1  0  0  0  0
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 41 42  2  0  0  0  0
 30 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 29 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
  8 53  1  0  0  0  0
  1 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0063039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(C=C)C1=CC2=C(O)C3=C(OC(C)(C)[C@@H]([C@H]4C(=O)C5=C(OC4(C)C)C(=C4OC(=O)C(=CC4=C5O)C(C)(C)C=C)C(C)(C)C=C)C3=O)C(=C2OC1=O)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C48H54O10/c1-17-43(5,6)25-21-23-33(49)27-35(51)29(47(13,14)57-39(27)31(45(9,10)19-3)37(23)55-41(25)53)30-36(52)28-34(50)24-22-26(44(7,8)18-2)42(54)56-38(24)32(46(11,12)20-4)40(28)58-48(30,15)16/h17-22,29-30,49-50H,1-4H2,5-16H3/t29-,30-/m0/s1

> <INCHI_KEY>
WJQSVSVZEZBANG-KYJUHHDHSA-N

> <FORMULA>
C48H54O10

> <MOLECULAR_WEIGHT>
790.95

> <EXACT_MASS>
790.371697939

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
84.49286548892246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12R)-9-hydroxy-12-[(3R)-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl]-13,13-dimethyl-2,6-bis(2-methylbut-3-en-2-yl)-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),2,6,8-tetraene-5,11-dione

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
10.570443318666669

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.088391783636909

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4863209617313

> <JCHEM_PKA_STRONGEST_BASIC>
-4.647297386119211

> <JCHEM_POLAR_SURFACE_AREA>
145.66000000000003

> <JCHEM_REFRACTIVITY>
225.20620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12R)-9-hydroxy-12-[(3R)-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl]-13,13-dimethyl-2,6-bis(2-methylbut-3-en-2-yl)-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),2,6,8-tetraene-5,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      18.672   4.620   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.877   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.797   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.541  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.461  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.564   3.644   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  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.541  -0.054   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.818  -1.306   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.520   5.156   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.797   3.904   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.442   2.874   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.902   0.206   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2    7   54                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9   53                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15                                                            
CONECT   17   10   18                                                       
CONECT   18   17   19   51   52                                             
CONECT   19   18   20   22                                                  
CONECT   20   19    9   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23   27                                                  
CONECT   23   22   24   49   50                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30   48                                                  
CONECT   30   29   31   42                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   25   33                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36                                                            
CONECT   38   31   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41   30                                                       
CONECT   43   41   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46                                                            
CONECT   48   29                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53    8                                                            
CONECT   54    1   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₅₄O₁₀

Average Mass

790.9500 Da

Monoisotopic Mass

790.37170 Da

IUPAC Name

(12R)-9-hydroxy-12-[(3R)-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl]-13,13-dimethyl-2,6-bis(2-methylbut-3-en-2-yl)-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),2,6,8-tetraene-5,11-dione

Traditional Name

(12R)-9-hydroxy-12-[(3R)-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl]-13,13-dimethyl-2,6-bis(2-methylbut-3-en-2-yl)-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),2,6,8-tetraene-5,11-dione

CAS Registry Number

Not Available

SMILES

CC(C)(C=C)C1=CC2=C(O)C3=C(OC(C)(C)[C@@H]([C@H]4C(=O)C5=C(OC4(C)C)C(=C4OC(=O)C(=CC4=C5O)C(C)(C)C=C)C(C)(C)C=C)C3=O)C(=C2OC1=O)C(C)(C)C=C

InChI Identifier

InChI=1S/C48H54O10/c1-17-43(5,6)25-21-23-33(49)27-35(51)29(47(13,14)57-39(27)31(45(9,10)19-3)37(23)55-41(25)53)30-36(52)28-34(50)24-22-26(44(7,8)18-2)42(54)56-38(24)32(46(11,12)20-4)40(28)58-48(30,15)16/h17-22,29-30,49-50H,1-4H2,5-16H3/t29-,30-/m0/s1

InChI Key

WJQSVSVZEZBANG-KYJUHHDHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Citrus hassaku	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Linear pyranocoumarins

Alternative Parents

Substituents

Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Lactone
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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
logP	6.58	ALOGPS
logP	10.57	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	6.49	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	225.21 m³·mol⁻¹	ChemAxon
Polarizability	84.49 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162998442

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bishassanidin (NP0063039)

MOL for NP0063039 (Bishassanidin)

3D MOL for NP0063039 (Bishassanidin)

3D SDF for NP0063039 (Bishassanidin)

3D-SDF for NP0063039 (Bishassanidin)

PDB for NP0063039 (Bishassanidin)

3D PDB for NP0063039 (Bishassanidin)

SMILES for NP0063039 (Bishassanidin)

INCHI for NP0063039 (Bishassanidin)

Structure for NP0063039 (Bishassanidin)

3D Structure for NP0063039 (Bishassanidin)