NP-MRD: Showing NP-Card for Nostotrebin 6 (NP0009056)

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Record Information

Version

2.0

Created at

2020-12-09 06:31:20 UTC

Updated at

2021-07-15 17:02:11 UTC

NP-MRD ID

NP0009056

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nostotrebin 6

Provided By

NPAtlas

Description

Nostotrebin 6 is found in Nostoc sp. Nostotrebin 6 was first documented in 2010 (PMID: 20233015). Based on a literature review very few articles have been published on 1,1'-bis(4-hydroxyphenyl)-3,3',4,4'-tetrakis[(4-hydroxyphenyl)methyl]-[1,1'-bi(cyclopentane)]-3,3'-diene-2,2',5,5'-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120303D          

 98105  0  0  0  0            999 V2000
   -0.1067    2.2591    1.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    1.5004    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    1.8331    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    3.0258    0.7372 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    3.4597    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    3.0410    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    3.4680    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    4.3474   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    4.8164   -1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722    4.7652   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316    4.3515   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.9473   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.8270   -1.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4437   -0.4653   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -1.5656   -1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941   -2.7840   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471   -2.9087   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692   -4.1487   -0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475   -1.8157    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -0.6351   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    0.0053   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -0.6512   -1.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    0.0854    0.2644 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9792   -0.7630    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.2456    2.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -0.9884    3.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -2.2940    3.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -3.0467    4.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398   -2.7986    2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -2.0653    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -0.1951    0.0150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2285   -1.6515   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -2.4511    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -3.7989    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -4.4257   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -5.8019   -0.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -3.6535   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.2769   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401    0.5167   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    0.4367   -2.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    1.3711   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    2.2130   -1.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9886    1.3489   -2.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295    0.5866   -2.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942   -0.2069   -3.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321   -0.2731   -4.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -1.0827   -5.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    0.4832   -5.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    1.2749   -4.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    1.2876    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    2.0049    1.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7724    1.1220    2.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366    0.8598    3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398    0.0446    4.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4380   -0.5549    3.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2767   -1.3935    4.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133   -0.3309    2.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8794    0.5014    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    0.3715    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913    0.1670    2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    2.9834    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    3.9054    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470    2.3448    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3160    3.1312    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106    4.5085   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    5.4695   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    4.6799   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    1.6551   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    0.7707   -2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -1.5268   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255   -3.6470   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908   -4.1867    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204   -1.9330    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694    0.2049    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    0.7669    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -0.5271    4.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -3.5743    5.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -3.8459    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -2.4908    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294   -2.0149    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -4.3879    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -6.3783   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -4.1247   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -1.7831   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    2.6392   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    3.0009   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    0.5870   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5141   -0.7930   -3.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0787   -0.6610   -6.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    0.4240   -6.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    1.8586   -4.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674    2.6921    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    2.6769    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    1.3390    3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270   -0.1433    5.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433   -1.5345    5.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5785   -0.8032    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    0.6677    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 37 38  2  0  0  0  0
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 41 50  2  0  0  0  0
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 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 50 59  1  0  0  0  0
 59 60  2  0  0  0  0
 23  2  1  0  0  0  0
 30 24  1  0  0  0  0
 59 31  1  0  0  0  0
 11  5  1  0  0  0  0
 20 14  1  0  0  0  0
 38 32  1  0  0  0  0
 49 43  1  0  0  0  0
 58 52  1  0  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  6 63  1  0  0  0  0
  7 64  1  0  0  0  0
  9 65  1  0  0  0  0
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M  END

     RDKit          3D

 98105  0  0  0  0  0  0  0  0999 V2000
   -0.1067    2.2591    1.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    1.5004    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    1.8331    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    3.0258    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    3.4597    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    3.0410    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    3.4680    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    4.3474   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    4.8164   -1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722    4.7652   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316    4.3515   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.9473   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.8270   -1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -0.4653   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -1.5656   -1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941   -2.7840   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471   -2.9087   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692   -4.1487   -0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475   -1.8157    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -0.6351   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    0.0053   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -0.6512   -1.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    0.0854    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.7630    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.2456    2.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -0.9884    3.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -2.2940    3.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -3.0467    4.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398   -2.7986    2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -2.0653    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -0.1951    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -1.6515   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -2.4511    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -3.7989    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -4.4257   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -5.8019   -0.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -3.6535   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.2769   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401    0.5167   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    0.4367   -2.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    1.3711   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    2.2130   -1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886    1.3489   -2.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295    0.5866   -2.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942   -0.2069   -3.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321   -0.2731   -4.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120303D          

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 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 50 59  1  0  0  0  0
 59 60  2  0  0  0  0
 23  2  1  0  0  0  0
 30 24  1  0  0  0  0
 59 31  1  0  0  0  0
 11  5  1  0  0  0  0
 20 14  1  0  0  0  0
 38 32  1  0  0  0  0
 49 43  1  0  0  0  0
 58 52  1  0  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
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 54 95  1  0  0  0  0
 56 96  1  0  0  0  0
 57 97  1  0  0  0  0
 58 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009056

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C1=C(C(=O)C(C1=O)(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1(C(=O)C(=C(C1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H38O10/c51-35-13-1-29(2-14-35)25-41-42(26-30-3-15-36(52)16-4-30)46(58)49(45(41)57,33-9-21-39(55)22-10-33)50(34-11-23-40(56)24-12-34)47(59)43(27-31-5-17-37(53)18-6-31)44(48(50)60)28-32-7-19-38(54)20-8-32/h1-24,51-56H,25-28H2

> <INCHI_KEY>
BIRIZXULSMAMOU-UHFFFAOYSA-N

> <FORMULA>
C50H38O10

> <MOLECULAR_WEIGHT>
798.844

> <EXACT_MASS>
798.246497424

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
82.60817322099642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1'-bis(4-hydroxyphenyl)-3,3',4,4'-tetrakis[(4-hydroxyphenyl)methyl]-[1,1'-bi(cyclopentane)]-3,3'-diene-2,2',5,5'-tetrone

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
10.6548682

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.096589859112118

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.71634179217193

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958440730688349

> <JCHEM_POLAR_SURFACE_AREA>
189.65999999999997

> <JCHEM_REFRACTIVITY>
226.25379999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1'-bis(4-hydroxyphenyl)-3,3',4,4'-tetrakis[(4-hydroxyphenyl)methyl]-[1,1'-bi(cyclopentane)]-3,3'-diene-2,2',5,5'-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98105  0  0  0  0  0  0  0  0999 V2000
   -0.1067    2.2591    1.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    1.5004    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    1.8331    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    3.0258    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    3.4597    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    3.0410    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5481    4.3474   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    4.8164   -1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 50 51  1  0
 51 52  1  0
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 53 54  1  0
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 55 56  1  0
 55 57  1  0
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 50 59  1  0
 59 60  2  0
 23  2  1  0
 30 24  1  0
 59 31  1  0
 11  5  1  0
 20 14  1  0
 38 32  1  0
 49 43  1  0
 58 52  1  0
  4 61  1  0
  4 62  1  0
  6 63  1  0
  7 64  1  0
  9 65  1  0
 10 66  1  0
 11 67  1  0
 13 68  1  0
 13 69  1  0
 15 70  1  0
 16 71  1  0
 18 72  1  0
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 25 75  1  0
 26 76  1  0
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 33 80  1  0
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 42 86  1  0
 44 87  1  0
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 48 90  1  0
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 51 92  1  0
 51 93  1  0
 53 94  1  0
 54 95  1  0
 56 96  1  0
 57 97  1  0
 58 98  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  O   UNK     0      -0.107   2.259   1.191  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.691   1.500   0.625  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.074   1.833   0.172  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.719   3.026   0.737  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.013   3.460   0.264  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.174   3.041   0.875  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.409   3.468   0.473  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.548   4.347  -0.576  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.781   4.816  -1.028  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.372   4.765  -1.188  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.132   4.351  -0.802  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.453   0.947  -0.717  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.752   0.827  -1.476  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.444  -0.465  -1.180  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.254  -1.566  -1.981  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.894  -2.784  -1.730  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.747  -2.909  -0.654  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.369  -4.149  -0.439  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.947  -1.816   0.156  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.300  -0.635  -0.121  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.316   0.005  -0.931  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.251  -0.651  -1.985  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.461   0.085   0.264  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.979  -0.763   1.366  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.073  -0.246   2.645  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.541  -0.988   3.703  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.937  -2.294   3.500  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.412  -3.047   4.569  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.840  -2.799   2.218  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.374  -2.065   1.164  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.002  -0.195   0.015  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.228  -1.652  -0.158  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.501  -2.451   0.960  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.732  -3.799   0.817  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.710  -4.426  -0.407  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.948  -5.802  -0.525  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.444  -3.654  -1.521  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.208  -2.277  -1.371  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.540   0.517  -1.142  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.127   0.437  -2.321  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.656   1.371  -0.772  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.473   2.213  -1.731  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.989   1.349  -2.826  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.130   0.587  -2.701  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.594  -0.207  -3.729  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.932  -0.273  -4.938  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.417  -1.083  -5.966  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.785   0.483  -5.088  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.328   1.275  -4.053  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.838   1.288   0.532  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.878   2.005   1.335  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.772   1.122   2.098  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.537   0.860   3.447  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.340   0.045   4.208  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.438  -0.555   3.634  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.277  -1.393   4.393  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.713  -0.331   2.315  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.879   0.501   1.570  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.843   0.372   1.123  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.791   0.167   2.363  0.00  0.00           O+0
HETATM   61  H   UNK     0       2.757   2.983   1.862  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.010   3.905   0.568  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.147   2.345   1.711  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.316   3.131   0.963  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.611   4.508  -0.581  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.480   5.470  -2.028  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.214   4.680  -1.282  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.414   1.655  -1.408  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.445   0.771  -2.570  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.600  -1.527  -2.860  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.726  -3.647  -2.376  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.991  -4.187   0.376  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.620  -1.933   0.993  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.469   0.205   0.520  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.787   0.767   2.846  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.589  -0.527   4.690  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.711  -3.574   5.088  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.171  -3.846   2.119  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.316  -2.491   0.191  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.529  -2.015   1.960  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.941  -4.388   1.728  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.092  -6.378  -0.456  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.419  -4.125  -2.498  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.037  -1.783  -2.310  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.340   2.639  -1.216  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.823   3.001  -2.167  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.706   0.587  -1.786  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.514  -0.793  -3.565  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.079  -0.661  -6.625  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.263   0.424  -6.053  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.437   1.859  -4.207  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.467   2.692   0.735  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.283   2.677   2.034  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.675   1.339   3.902  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.127  -0.143   5.268  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.043  -1.535   5.368  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.579  -0.803   1.862  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.118   0.668   0.529  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   61   62                                             
CONECT    5    4    6   11                                                  
CONECT    6    5    7   63                                                  
CONECT    7    6    8   64                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   65                                                       
CONECT   10    8   11   66                                                  
CONECT   11   10    5   67                                                  
CONECT   12    3   13   21                                                  
CONECT   13   12   14   68   69                                             
CONECT   14   13   15   20                                                  
CONECT   15   14   16   70                                                  
CONECT   16   15   17   71                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   72                                                       
CONECT   19   17   20   73                                                  
CONECT   20   19   14   74                                                  
CONECT   21   12   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31    2                                             
CONECT   24   23   25   30                                                  
CONECT   25   24   26   75                                                  
CONECT   26   25   27   76                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   77                                                       
CONECT   29   27   30   78                                                  
CONECT   30   29   24   79                                                  
CONECT   31   23   32   39   59                                             
CONECT   32   31   33   38                                                  
CONECT   33   32   34   80                                                  
CONECT   34   33   35   81                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   82                                                       
CONECT   37   35   38   83                                                  
CONECT   38   37   32   84                                                  
CONECT   39   31   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   50                                                  
CONECT   42   41   43   85   86                                             
CONECT   43   42   44   49                                                  
CONECT   44   43   45   87                                                  
CONECT   45   44   46   88                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   89                                                       
CONECT   48   46   49   90                                                  
CONECT   49   48   43   91                                                  
CONECT   50   41   51   59                                                  
CONECT   51   50   52   92   93                                             
CONECT   52   51   53   58                                                  
CONECT   53   52   54   94                                                  
CONECT   54   53   55   95                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55   96                                                       
CONECT   57   55   58   97                                                  
CONECT   58   57   52   98                                                  
CONECT   59   50   60   31                                                  
CONECT   60   59                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
CONECT   87   44                                                            
CONECT   88   45                                                            
CONECT   89   47                                                            
CONECT   90   48                                                            
CONECT   91   49                                                            
CONECT   92   51                                                            
CONECT   93   51                                                            
CONECT   94   53                                                            
CONECT   95   54                                                            
CONECT   96   56                                                            
CONECT   97   57                                                            
CONECT   98   58                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  210    0
END

RDKit          3D

98105  0  0  0  0  0  0  0  0999 V2000
   -0.1067    2.2591    1.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    1.5004    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    1.8331    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    3.0258    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    3.4597    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    3.0410    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    3.4680    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    4.3474   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    4.8164   -1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722    4.7652   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316    4.3515   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.9473   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.8270   -1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -0.4653   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -1.5656   -1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941   -2.7840   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471   -2.9087   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692   -4.1487   -0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475   -1.8157    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -0.6351   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    0.0053   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -0.6512   -1.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    0.0854    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.7630    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.2456    2.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -0.9884    3.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -2.2940    3.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -3.0467    4.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398   -2.7986    2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -2.0653    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -0.1951    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -1.6515   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -2.4511    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -3.7989    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -4.4257   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -5.8019   -0.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -3.6535   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.2769   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401    0.5167   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    0.4367   -2.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    1.3711   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    2.2130   -1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886    1.3489   -2.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295    0.5866   -2.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942   -0.2069   -3.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321   -0.2731   -4.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -1.0827   -5.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    0.4832   -5.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    1.2749   -4.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    1.2876    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    2.0049    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724    1.1220    2.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366    0.8598    3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398    0.0446    4.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4380   -0.5549    3.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2767   -1.3935    4.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133   -0.3309    2.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8794    0.5014    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    0.3715    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913    0.1670    2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    2.9834    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    3.9054    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470    2.3448    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3160    3.1312    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106    4.5085   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    5.4695   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    4.6799   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    1.6551   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    0.7707   -2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -1.5268   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255   -3.6470   -2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908   -4.1867    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204   -1.9330    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694    0.2049    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    0.7669    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -0.5271    4.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -3.5743    5.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -3.8459    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -2.4908    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294   -2.0149    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -4.3879    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -6.3783   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -4.1247   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -1.7831   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    2.6392   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    3.0009   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    0.5870   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5141   -0.7930   -3.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0787   -0.6610   -6.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    0.4240   -6.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    1.8586   -4.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674    2.6921    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    2.6769    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    1.3390    3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270   -0.1433    5.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433   -1.5345    5.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5785   -0.8032    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    0.6677    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₅₀H₃₈O₁₀

Average Mass

798.8440 Da

Monoisotopic Mass

798.24650 Da

IUPAC Name

1,1'-bis(4-hydroxyphenyl)-3,3',4,4'-tetrakis[(4-hydroxyphenyl)methyl]-[1,1'-bi(cyclopentane)]-3,3'-diene-2,2',5,5'-tetrone

Traditional Name

1,1'-bis(4-hydroxyphenyl)-3,3',4,4'-tetrakis[(4-hydroxyphenyl)methyl]-[1,1'-bi(cyclopentane)]-3,3'-diene-2,2',5,5'-tetrone

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CC2=C(CC3=CC=C(O)C=C3)C(=O)C(C2=O)(C2=CC=C(O)C=C2)C2(C(=O)C(CC3=CC=C(O)C=C3)=C(CC3=CC=C(O)C=C3)C2=O)C2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C50H38O10/c51-35-13-1-29(2-14-35)25-41-42(26-30-3-15-36(52)16-4-30)46(58)49(45(41)57,33-9-21-39(55)22-10-33)50(34-11-23-40(56)24-12-34)47(59)43(27-31-5-17-37(53)18-6-31)44(48(50)60)28-32-7-19-38(54)20-8-32/h1-24,51-56H,25-28H2

InChI Key

BIRIZXULSMAMOU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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
Nostoc sp.	NPAtlas	20233015

Chemical Taxonomy

Classification

Not classified

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	5.95	ALOGPS
logP	10.65	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.72	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	189.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	226.25 m³·mol⁻¹	ChemAxon
Polarizability	82.61 Å³	ChemAxon
Number of Rings	8	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

NPAtlas ID

NPA013769

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46240160

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zelik P, Lukesova A, Cejka J, Budesinsky M, Havlicek V, Cegan A, Kopecky J: Nostotrebin 6, a bis(cyclopentenedione) with cholinesterase inhibitory activity isolated from Nostoc sp. str. Lukesova 27/97. J Enzyme Inhib Med Chem. 2010 Jun;25(3):414-20. doi: 10.3109/14756360903213481. [PubMed:20233015 ]

Showing NP-Card for Nostotrebin 6 (NP0009056)

MOL for NP0009056 (Nostotrebin 6)

3D MOL for NP0009056 (Nostotrebin 6)

3D SDF for NP0009056 (Nostotrebin 6)

3D-SDF for NP0009056 (Nostotrebin 6)

PDB for NP0009056 (Nostotrebin 6)

3D PDB for NP0009056 (Nostotrebin 6)

SMILES for NP0009056 (Nostotrebin 6)

INCHI for NP0009056 (Nostotrebin 6)

Structure for NP0009056 (Nostotrebin 6)

3D Structure for NP0009056 (Nostotrebin 6)