NP-MRD: Showing NP-Card for nodulisporin B (NP0030202)

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Record Information

Version

2.0

Created at

2021-06-19 21:37:10 UTC

Updated at

2021-06-29 23:58:02 UTC

NP-MRD ID

NP0030202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nodulisporin B

Provided By

JEOL Database JEOL Logo

Description

8,8'-Dimethoxy-[2,2'-binaphthalene]-1,1'-diol belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. nodulisporin B is found in Nodulisporium sp. from Juniperus cedre. nodulisporin B was first documented in 2006 (Dai, J., et al.). Based on a literature review very few articles have been published on 8,8'-dimethoxy-[2,2'-binaphthalene]-1,1'-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123373D          

 44 47  0  0  0  0            999 V2000
    1.9436    4.3337    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    3.0019    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    2.1667    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    2.5621    2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.6711    3.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.3811    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -0.0419    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.3498    2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -1.8119    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -0.9852    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -1.5142   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -1.5837   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -2.0905   -3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -2.5491   -3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -3.0504   -4.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -3.5144   -4.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -3.4835   -3.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -2.9868   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667   -2.9267   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174   -3.3748   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.5053   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.9799   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -1.9056    0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.3303    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    1.1325   -0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    0.8428    1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    4.8769    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    4.3435    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    4.8480   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    3.5582    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    1.9811    4.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.2985    4.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -2.0313    3.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -2.8322    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465   -1.2310   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -2.1179   -4.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -3.0828   -5.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -3.8994   -5.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141   -3.8545   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870   -4.4398   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8538   -2.7715   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5794   -3.2448    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -2.2121    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    2.0126   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  3  2  1  0  0  0  0
  6  7  2  0  0  0  0
  2  1  1  0  0  0  0
  4  5  2  0  0  0  0
 11 22  2  0  0  0  0
 22 21  1  0  0  0  0
 26  3  2  0  0  0  0
 14 13  1  0  0  0  0
  3  4  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 26 24  1  0  0  0  0
  7  8  1  0  0  0  0
 14 21  2  0  0  0  0
  8  9  2  0  0  0  0
 21 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 17  2  0  0  0  0
 10 24  2  0  0  0  0
 17 16  1  0  0  0  0
 26  7  1  0  0  0  0
 16 15  2  0  0  0  0
 15 14  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 18 19  1  0  0  0  0
 24 25  1  0  0  0  0
 19 20  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 25 44  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 13 36  1  0  0  0  0
 12 35  1  0  0  0  0
 17 39  1  0  0  0  0
 16 38  1  0  0  0  0
 15 37  1  0  0  0  0
 23 43  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.9436    4.3337    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    3.0019    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    2.1667    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    2.5621    2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.6711    3.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.3811    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -0.0419    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.3498    2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -1.8119    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -0.9852    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -1.5142   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -1.5837   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -2.0905   -3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -2.5491   -3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -3.0504   -4.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -3.5144   -4.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -3.4835   -3.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -2.9868   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667   -2.9267   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174   -3.3748   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.5053   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.9799   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -1.9056    0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.3303    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    1.1325   -0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    0.8428    1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    4.8769    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    4.3435    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    4.8480   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    3.5582    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    1.9811    4.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.2985    4.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -2.0313    3.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -2.8322    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465   -1.2310   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -2.1179   -4.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -3.0828   -5.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -3.8994   -5.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141   -3.8545   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870   -4.4398   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8538   -2.7715   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5794   -3.2448    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -2.2121    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    2.0126   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  3  2  1  0
  6  7  2  0
  2  1  1  0
  4  5  2  0
 11 22  2  0
 22 21  1  0
 26  3  2  0
 14 13  1  0
  3  4  1  0
 13 12  2  0
 12 11  1  0
 26 24  1  0
  7  8  1  0
 14 21  2  0
  8  9  2  0
 21 18  1  0
  9 10  1  0
 18 17  2  0
 10 24  2  0
 17 16  1  0
 26  7  1  0
 16 15  2  0
 15 14  1  0
 10 11  1  0
 22 23  1  0
 18 19  1  0
 24 25  1  0
 19 20  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 25 44  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 13 36  1  0
 12 35  1  0
 17 39  1  0
 16 38  1  0
 15 37  1  0
 23 43  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
M  END


  Mrv1652306192123373D          

 44 47  0  0  0  0            999 V2000
    1.9436    4.3337    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    3.0019    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    2.1667    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    2.5621    2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.6711    3.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.3811    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -0.0419    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.3498    2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -1.8119    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -0.9852    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -1.5142   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -1.5837   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -2.0905   -3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -2.5491   -3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -3.0504   -4.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -3.5144   -4.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -3.4835   -3.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -2.9868   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667   -2.9267   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174   -3.3748   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.5053   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.9799   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -1.9056    0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.3303    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    1.1325   -0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    0.8428    1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    4.8769    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    4.3435    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    4.8480   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    3.5582    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    1.9811    4.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.2985    4.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -2.0313    3.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -2.8322    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465   -1.2310   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -2.1179   -4.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -3.0828   -5.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -3.8994   -5.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141   -3.8545   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870   -4.4398   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8538   -2.7715   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5794   -3.2448    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -2.2121    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    2.0126   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  3  2  1  0  0  0  0
  6  7  2  0  0  0  0
  2  1  1  0  0  0  0
  4  5  2  0  0  0  0
 11 22  2  0  0  0  0
 22 21  1  0  0  0  0
 26  3  2  0  0  0  0
 14 13  1  0  0  0  0
  3  4  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 26 24  1  0  0  0  0
  7  8  1  0  0  0  0
 14 21  2  0  0  0  0
  8  9  2  0  0  0  0
 21 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 17  2  0  0  0  0
 10 24  2  0  0  0  0
 17 16  1  0  0  0  0
 26  7  1  0  0  0  0
 16 15  2  0  0  0  0
 15 14  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 18 19  1  0  0  0  0
 24 25  1  0  0  0  0
 19 20  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 25 44  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 13 36  1  0  0  0  0
 12 35  1  0  0  0  0
 17 39  1  0  0  0  0
 16 38  1  0  0  0  0
 15 37  1  0  0  0  0
 23 43  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C([H])C2=C1C(OC([H])([H])[H])=C([H])C([H])=C2[H])C1=C(O[H])C2=C(OC([H])([H])[H])C([H])=C([H])C([H])=C2C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O4/c1-25-17-7-3-5-13-9-11-15(21(23)19(13)17)16-12-10-14-6-4-8-18(26-2)20(14)22(16)24/h3-12,23-24H,1-2H3

> <INCHI_KEY>
VCBDQZVZKRLTPA-UHFFFAOYSA-N

> <FORMULA>
C22H18O4

> <MOLECULAR_WEIGHT>
346.382

> <EXACT_MASS>
346.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.59806693311457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,8'-dimethoxy-[2,2'-binaphthalene]-1,1'-diol

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.676951516666666

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.265252951967584

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.406990319899506

> <JCHEM_PKA_STRONGEST_BASIC>
-4.559357237206855

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
100.9828

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,8'-dimethoxy-[2,2'-binaphthalene]-1,1'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.9436    4.3337    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    3.0019    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    2.1667    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    2.5621    2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.6711    3.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.3811    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -0.0419    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.3498    2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -1.8119    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -0.9852    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -1.5142   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -1.5837   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -2.0905   -3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -2.5491   -3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -3.0504   -4.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -3.5144   -4.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -3.4835   -3.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -2.9868   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667   -2.9267   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174   -3.3748   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.5053   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.9799   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -1.9056    0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.3303    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    1.1325   -0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    0.8428    1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    4.8769    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    4.3435    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    4.8480   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    3.5582    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    1.9811    4.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.2985    4.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -2.0313    3.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -2.8322    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465   -1.2310   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -2.1179   -4.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -3.0828   -5.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -3.8994   -5.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141   -3.8545   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870   -4.4398   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8538   -2.7715   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5794   -3.2448    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -2.2121    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    2.0126   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  3  2  1  0
  6  7  2  0
  2  1  1  0
  4  5  2  0
 11 22  2  0
 22 21  1  0
 26  3  2  0
 14 13  1  0
  3  4  1  0
 13 12  2  0
 12 11  1  0
 26 24  1  0
  7  8  1  0
 14 21  2  0
  8  9  2  0
 21 18  1  0
  9 10  1  0
 18 17  2  0
 10 24  2  0
 17 16  1  0
 26  7  1  0
 16 15  2  0
 15 14  1  0
 10 11  1  0
 22 23  1  0
 18 19  1  0
 24 25  1  0
 19 20  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 25 44  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 13 36  1  0
 12 35  1  0
 17 39  1  0
 16 38  1  0
 15 37  1  0
 23 43  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.944   4.334   0.700  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.448   3.002   0.611  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.655   2.167   1.689  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.342   2.562   2.844  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.514   1.671   3.898  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.003   0.381   3.805  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.313  -0.042   2.660  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.813  -1.350   2.607  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.121  -1.812   1.488  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.100  -0.985   0.381  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.826  -1.514  -0.795  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.179  -1.584  -2.034  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.828  -2.091  -3.160  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.150  -2.549  -3.088  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.765  -3.050  -4.245  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.075  -3.514  -4.216  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.795  -3.483  -3.027  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.207  -2.987  -1.857  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.867  -2.927  -0.647  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.217  -3.375  -0.606  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.858  -2.505  -1.861  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.156  -1.980  -0.728  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.779  -1.906   0.501  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.408   0.330   0.439  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.182   1.133  -0.662  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.122   0.843   1.569  0.00  0.00           C+0
HETATM   27  H   UNK     0       1.470   4.877   1.524  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.035   4.343   0.789  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.682   4.848  -0.230  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.755   3.558   2.958  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.046   1.981   4.793  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.149  -0.299   4.643  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.954  -2.031   3.444  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.259  -2.832   1.485  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.847  -1.231  -2.129  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.282  -2.118  -4.101  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.221  -3.083  -5.187  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.535  -3.899  -5.122  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.814  -3.854  -3.048  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.287  -4.440  -0.850  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.854  -2.772  -1.262  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.579  -3.245   0.419  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.696  -2.212   0.372  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.544   2.013  -0.448  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    2   26    4                                                  
CONECT    4    5    3   30                                                  
CONECT    5    6    4   31                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   24   11                                                  
CONECT   11   22   12   10                                                  
CONECT   12   13   11   35                                                  
CONECT   13   14   12   36                                                  
CONECT   14   13   21   15                                                  
CONECT   15   16   14   37                                                  
CONECT   16   17   15   38                                                  
CONECT   17   18   16   39                                                  
CONECT   18   21   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   40   41   42                                             
CONECT   21   22   14   18                                                  
CONECT   22   11   21   23                                                  
CONECT   23   22   43                                                       
CONECT   24   26   10   25                                                  
CONECT   25   24   44                                                       
CONECT   26    3   24    7                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   23                                                            
CONECT   44   25                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

RDKit          3D

44 47  0  0  0  0  0  0  0  0999 V2000
    1.9436    4.3337    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    3.0019    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    2.1667    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    2.5621    2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.6711    3.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.3811    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -0.0419    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.3498    2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -1.8119    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -0.9852    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -1.5142   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -1.5837   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -2.0905   -3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -2.5491   -3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -3.0504   -4.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -3.5144   -4.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -3.4835   -3.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -2.9868   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667   -2.9267   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174   -3.3748   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.5053   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.9799   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -1.9056    0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.3303    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    1.1325   -0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    0.8428    1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    4.8769    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    4.3435    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    4.8480   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    3.5582    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    1.9811    4.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.2985    4.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -2.0313    3.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -2.8322    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465   -1.2310   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -2.1179   -4.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -3.0828   -5.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -3.8994   -5.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141   -3.8545   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870   -4.4398   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8538   -2.7715   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5794   -3.2448    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -2.2121    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    2.0126   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  3  2  1  0
  6  7  2  0
  2  1  1  0
  4  5  2  0
 11 22  2  0
 22 21  1  0
 26  3  2  0
 14 13  1  0
  3  4  1  0
 13 12  2  0
 12 11  1  0
 26 24  1  0
  7  8  1  0
 14 21  2  0
  8  9  2  0
 21 18  1  0
  9 10  1  0
 18 17  2  0
 10 24  2  0
 17 16  1  0
 26  7  1  0
 16 15  2  0
 15 14  1  0
 10 11  1  0
 22 23  1  0
 18 19  1  0
 24 25  1  0
 19 20  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 25 44  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 13 36  1  0
 12 35  1  0
 17 39  1  0
 16 38  1  0
 15 37  1  0
 23 43  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₁₈O₄

Average Mass

346.3820 Da

Monoisotopic Mass

346.12051 Da

IUPAC Name

8,8'-dimethoxy-[2,2'-binaphthalene]-1,1'-diol

Traditional Name

8,8'-dimethoxy-[2,2'-binaphthalene]-1,1'-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C([H])C2=C1C(OC([H])([H])[H])=C([H])C([H])=C2[H])C1=C(O[H])C2=C(OC([H])([H])[H])C([H])=C([H])C([H])=C2C([H])=C1[H]

InChI Identifier

InChI=1S/C22H18O4/c1-25-17-7-3-5-13-9-11-15(21(23)19(13)17)16-12-10-14-6-4-8-18(26-2)20(14)22(16)24/h3-12,23-24H,1-2H3

InChI Key

VCBDQZVZKRLTPA-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Nodulisporium sp. from Juniperus cedre	JEOL database	Dai, J., et al, Eur. J. Org. Chem. 2006, 3498.

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

1-naphthol
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.44	ALOGPS
logP	4.68	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.98 m³·mol⁻¹	ChemAxon
Polarizability	38.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

17239299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16080326

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dai, J., et al. (2006). Dai, J., et al, Eur. J. Org. Chem. 2006, 3498.. Eur. J. Org. Chem..

Showing NP-Card for nodulisporin B (NP0030202)

MOL for NP0030202 (nodulisporin B)

3D MOL for NP0030202 (nodulisporin B)

3D SDF for NP0030202 (nodulisporin B)

3D-SDF for NP0030202 (nodulisporin B)

PDB for NP0030202 (nodulisporin B)

3D PDB for NP0030202 (nodulisporin B)

SMILES for NP0030202 (nodulisporin B)

INCHI for NP0030202 (nodulisporin B)

Structure for NP0030202 (nodulisporin B)

3D Structure for NP0030202 (nodulisporin B)