NP-MRD: Showing NP-Card for isoedulirin A (NP0032588)

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Record Information

Version

2.0

Created at

2021-06-19 23:21:00 UTC

Updated at

2021-06-30 00:01:52 UTC

NP-MRD ID

NP0032588

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isoedulirin A

Provided By

JEOL Database JEOL Logo

Description

isoedulirin A is found in Aglaia edulis. isoedulirin A was first documented in 2006 (Kim, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101213D          

 87 93  0  0  0  0            999 V2000
    2.3262    2.2625    5.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    0.8636    4.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    0.4245    4.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    1.2209    3.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.6425    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -0.7433    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -1.4229    1.1471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0010   -2.4670    1.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -3.0216    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -4.0113    2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699   -4.6166    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -4.2844    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312   -3.3037   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345   -2.9271   -1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2115    3.4450    1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1781    0.6395   -4.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3376   -4.6855    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8142   -1.7334   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
    2.3262    2.2625    5.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    0.8636    4.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3855   -0.9457   -6.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.6395   -4.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    0.1213   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -1.1212   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -4.6855    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -5.1085   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -3.4093    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -4.6912   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -2.1539   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -3.3201   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -1.7334   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -1.1761    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.6885    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    1.6227    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    2.7448   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    3.8522    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    3.0846    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    4.2667    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    1.3749    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    1.0340   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087    2.6174    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5705   -5.6979    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5339   -6.9199    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -2.6196    2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -1.5945    4.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 37 39  1  0
 35 34  1  0
 34 33  1  0
 40 41  1  0
 33 32  1  0
 12 43  1  0
 43 44  1  0
 44 45  1  0
 45 11  1  0
 40 42  1  0
 39 40  1  0
  9 16  2  0
 32 31  1  0
 16 17  1  0
 29 30  2  0
  9  8  1  0
 22 23  2  0
 17 21  1  0
 35 36  1  0
  8  7  1  0
 23 24  1  0
 21 28  1  0
  7 28  1  0
  7  6  1  1
 24 25  2  0
  6  5  2  0
 36 37  1  0
  5  4  1  0
 25 26  1  0
  4  3  2  0
 29 31  1  0
  3 47  1  0
 26 27  2  0
 47 46  2  0
 46  6  1  0
 27 22  1  0
  7 19  1  0
 17 19  1  0
 37 38  2  0
 13 14  1  0
 11 10  2  0
 14 15  1  0
 10  9  1  0
 17 18  1  6
 31 35  1  0
  3  2  1  0
 16 13  1  0
  2  1  1  0
 13 12  2  0
 19 20  1  0
 21 22  1  0
 28 29  1  0
 35 73  1  6
 34 71  1  0
 34 72  1  0
 33 69  1  0
 33 70  1  0
 32 67  1  0
 32 68  1  0
 36 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  6
 41 78  1  0
 41 79  1  0
 41 80  1  0
 42 81  1  0
 42 82  1  0
 42 83  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 10 53  1  0
 44 84  1  0
 44 85  1  0
 21 60  1  6
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  5 52  1  0
  4 51  1  0
 47 87  1  0
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 19 58  1  1
 15 54  1  0
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 15 56  1  0
 18 57  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 20 59  1  0
M  END


  Mrv1652306202101213D          

 87 93  0  0  0  0            999 V2000
    2.3262    2.2625    5.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    0.8636    4.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    0.4245    4.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    1.2209    3.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.6425    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -0.7433    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -1.4229    1.1471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0010   -2.4670    1.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -3.0216    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -4.0113    2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699   -4.6166    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -4.2844    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312   -3.3037   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345   -2.9271   -1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3857   -3.5582   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -2.6370    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246   -1.5596   -0.5850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6986   -0.8251   -1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -0.5481    0.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9168    0.6136   -0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -2.2150   -1.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2674   -1.8178   -2.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -2.6989   -3.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -2.3885   -4.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349   -1.1893   -5.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -0.2998   -4.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.6080   -2.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -1.9362   -0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2825   -3.1879    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -4.2179    0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -3.1494   -0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -4.3229    0.1060 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8757   -3.8701   -0.1977 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6581   -2.8180   -1.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3766   -2.1122   -0.8188 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6547   -1.0325    0.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.1824   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    0.4232   -1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120    1.1981    0.7431 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2858    2.3239    0.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2115    3.4450    1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    1.8054    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5048   -5.0435    0.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966   -5.8686    1.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5628   -5.6018    2.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -1.5328    2.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -0.9564    3.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    2.4460    5.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    2.6138    5.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    2.8204    4.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    2.3011    3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2537   -1.4792   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995   -0.2170    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1781    0.6395   -4.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    0.1213   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -1.1212   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -4.6855    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -5.1085   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -3.4093    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -4.6912   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -2.1539   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8142   -1.7334   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -1.1761    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.6885    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    1.6227    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    2.7448   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    3.8522    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    3.0846    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    4.2667    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8135    1.0340   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087    2.6174    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5705   -5.6979    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5339   -6.9199    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -2.6196    2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -1.5945    4.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 29 30  2  0  0  0  0
  9  8  1  0  0  0  0
 22 23  2  0  0  0  0
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 35 36  1  0  0  0  0
  8  7  1  0  0  0  0
 23 24  1  0  0  0  0
 21 28  1  0  0  0  0
  7 28  1  0  0  0  0
  7  6  1  1  0  0  0
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  6  5  2  0  0  0  0
 36 37  1  0  0  0  0
  5  4  1  0  0  0  0
 25 26  1  0  0  0  0
  4  3  2  0  0  0  0
 29 31  1  0  0  0  0
  3 47  1  0  0  0  0
 26 27  2  0  0  0  0
 47 46  2  0  0  0  0
 46  6  1  0  0  0  0
 27 22  1  0  0  0  0
  7 19  1  0  0  0  0
 17 19  1  0  0  0  0
 37 38  2  0  0  0  0
 13 14  1  0  0  0  0
 11 10  2  0  0  0  0
 14 15  1  0  0  0  0
 10  9  1  0  0  0  0
 17 18  1  6  0  0  0
 31 35  1  0  0  0  0
  3  2  1  0  0  0  0
 16 13  1  0  0  0  0
  2  1  1  0  0  0  0
 13 12  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 28 29  1  0  0  0  0
 35 73  1  6  0  0  0
 34 71  1  0  0  0  0
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 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
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 36 74  1  0  0  0  0
 39 75  1  0  0  0  0
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 27 65  1  0  0  0  0
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 44 84  1  0  0  0  0
 44 85  1  0  0  0  0
 21 60  1  6  0  0  0
 28 66  1  6  0  0  0
  5 52  1  0  0  0  0
  4 51  1  0  0  0  0
 47 87  1  0  0  0  0
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 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 18 57  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 20 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]2(O[H])C3=C(O[C@@]1(C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])=C1OC([H])([H])OC1=C3OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H40N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)35(42)29-24(18-25-31(32(29)44-4)46-19-45-25)47-36(30,34(35)41)22-12-14-23(43-3)15-13-22/h5-7,9-10,12-15,18,20,26,28,30,34,41-42H,8,11,16-17,19H2,1-4H3,(H,37,39)/t26-,28+,30-,34+,35-,36+/m1/s1

> <INCHI_KEY>
OGUVNAOFGVQDDN-GCIDRVAPSA-N

> <FORMULA>
C36H40N2O9

> <MOLECULAR_WEIGHT>
644.721

> <EXACT_MASS>
644.273380876

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.39053450989408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-1-[(1R,12R,13S,14R,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0^{2,10}.0^{4,8}]pentadeca-2(10),3,8-triene-13-carbonyl]pyrrolidin-2-yl]-3-methylbutanamide

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.1263967490000004

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.492502506143218

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90108792707772

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1928921237427663

> <JCHEM_POLAR_SURFACE_AREA>
136.02

> <JCHEM_REFRACTIVITY>
169.12430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-1-[(1R,12R,13S,14R,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0^{2,10}.0^{4,8}]pentadeca-2(10),3,8-triene-13-carbonyl]pyrrolidin-2-yl]-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
    2.3262    2.2625    5.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    0.8636    4.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    0.4245    4.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    1.2209    3.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.6425    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -0.7433    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -1.4229    1.1471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0010   -2.4670    1.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -3.0216    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -4.0113    2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699   -4.6166    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -4.2844    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312   -3.3037   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345   -2.9271   -1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3857   -3.5582   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -2.6370    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246   -1.5596   -0.5850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6986   -0.8251   -1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -0.5481    0.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9168    0.6136   -0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -2.2150   -1.1759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2674   -1.8178   -2.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -2.6989   -3.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -2.3885   -4.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349   -1.1893   -5.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -0.2998   -4.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.6080   -2.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -1.9362   -0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2825   -3.1879    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -4.2179    0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -3.1494   -0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -4.3229    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -3.8701   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -2.8180   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -2.1122   -0.8188 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6547   -1.0325    0.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.1824   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    0.4232   -1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120    1.1981    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    2.3239    0.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2115    3.4450    1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    1.8054    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5048   -5.0435    0.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966   -5.8686    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628   -5.6018    2.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -1.5328    2.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -0.9564    3.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    2.4460    5.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    2.6138    5.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    2.8204    4.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    2.3011    3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    1.3161    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -4.3051    3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5613   -3.1200   -3.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183   -4.6300   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745   -3.3595   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537   -1.4792   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995   -0.2170    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    0.7594   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -3.3042   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -3.6437   -3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -3.0844   -5.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -0.9457   -6.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.6395   -4.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    0.1213   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -1.1212   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -4.6855    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -5.1085   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -3.4093    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -4.6912   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -2.1539   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -3.3201   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -1.7334   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -1.1761    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.6885    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    1.6227    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    2.7448   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    3.8522    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    3.0846    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    4.2667    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    1.3749    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    1.0340   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087    2.6174    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5705   -5.6979    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5339   -6.9199    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -2.6196    2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -1.5945    4.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 37 39  1  0
 35 34  1  0
 34 33  1  0
 40 41  1  0
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 12 43  1  0
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 20 59  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.326   2.263   5.207  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.294   0.864   4.952  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.377   0.425   4.040  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.513   1.221   3.294  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.368   0.643   2.367  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.407  -0.743   2.161  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -1.423   1.147  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.001  -2.467   1.904  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.148  -3.022   1.403  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.740  -4.011   2.180  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.870  -4.617   1.681  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.405  -4.284   0.452  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.831  -3.304  -0.347  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.234  -2.927  -1.599  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.386  -3.558  -2.147  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.695  -2.637   0.159  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.925  -1.560  -0.585  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.699  -0.825  -1.532  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.410  -0.548   0.465  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.917   0.614  -0.219  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.632  -2.215  -1.176  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.267  -1.818  -2.599  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.588  -2.699  -3.647  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.273  -2.389  -4.972  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.635  -1.189  -5.272  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.320  -0.300  -4.250  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.639  -0.608  -2.925  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.544  -1.936  -0.098  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.283  -3.188   0.154  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.234  -4.218   0.593  0.00  0.00           O+0
HETATM   31  N   UNK     0       1.631  -3.149  -0.125  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.458  -4.323   0.106  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.876  -3.870  -0.198  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.658  -2.818  -1.278  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.377  -2.112  -0.819  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.655  -1.032   0.087  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.110   0.182  -0.366  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.300   0.423  -1.553  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.312   1.198   0.743  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.286   2.324   0.369  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.212   3.445   1.407  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.722   1.805   0.267  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.505  -5.043   0.178  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.597  -5.869   1.354  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.563  -5.602   2.315  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.454  -1.533   2.948  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.337  -0.956   3.866  0.00  0.00           C+0
HETATM   48  H   UNK     0       3.091   2.446   5.969  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.368   2.614   5.605  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.611   2.820   4.309  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.497   2.301   3.398  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.018   1.316   1.814  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.318  -4.305   3.135  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.561  -3.120  -3.135  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.218  -4.630  -2.292  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.274  -3.360  -1.540  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.254  -1.479  -2.001  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.200  -0.217   1.151  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.564   0.759  -0.945  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.783  -3.304  -1.219  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.088  -3.644  -3.440  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.525  -3.084  -5.768  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.386  -0.946  -6.301  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.178   0.640  -4.479  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.379   0.121  -2.161  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.104  -1.121  -0.421  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.338  -4.686   1.131  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.133  -5.109  -0.586  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.326  -3.409   0.690  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.520  -4.691  -0.523  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.519  -2.154  -1.395  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.479  -3.320  -2.237  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.814  -1.733  -1.677  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.477  -1.176   1.071  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.653   0.689   1.652  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.323   1.623   0.952  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.003   2.745  -0.604  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.197   3.852   1.469  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.493   3.085   2.402  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.885   4.267   1.141  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.057   1.375   1.217  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.814   1.034  -0.504  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.409   2.617   0.005  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.571  -5.698   1.827  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.534  -6.920   1.051  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.434  -2.620   2.866  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.988  -1.595   4.458  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1                                                       
CONECT    3    4   47    2                                                  
CONECT    4    5    3   51                                                  
CONECT    5    6    4   52                                                  
CONECT    6    7    5   46                                                  
CONECT    7    8   28    6   19                                             
CONECT    8    9    7                                                       
CONECT    9   16    8   10                                                  
CONECT   10   11    9   53                                                  
CONECT   11   12   45   10                                                  
CONECT   12   11   43   13                                                  
CONECT   13   14   16   12                                                  
CONECT   14   13   15                                                       
CONECT   15   14   54   55   56                                             
CONECT   16    9   17   13                                                  
CONECT   17   16   21   19   18                                             
CONECT   18   17   57                                                       
CONECT   19    7   17   20   58                                             
CONECT   20   19   59                                                       
CONECT   21   17   28   22   60                                             
CONECT   22   23   27   21                                                  
CONECT   23   22   24   61                                                  
CONECT   24   23   25   62                                                  
CONECT   25   24   26   63                                                  
CONECT   26   25   27   64                                                  
CONECT   27   26   22   65                                                  
CONECT   28   21    7   29   66                                             
CONECT   29   30   31   28                                                  
CONECT   30   29                                                            
CONECT   31   32   29   35                                                  
CONECT   32   33   31   67   68                                             
CONECT   33   34   32   69   70                                             
CONECT   34   35   33   71   72                                             
CONECT   35   34   36   31   73                                             
CONECT   36   35   37   74                                                  
CONECT   37   39   36   38                                                  
CONECT   38   37                                                            
CONECT   39   37   40   75   76                                             
CONECT   40   41   42   39   77                                             
CONECT   41   40   78   79   80                                             
CONECT   42   40   81   82   83                                             
CONECT   43   12   44                                                       
CONECT   44   43   45   84   85                                             
CONECT   45   44   11                                                       
CONECT   46   47    6   86                                                  
CONECT   47    3   46   87                                                  
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53   10                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   39                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   41                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   42                                                            
CONECT   83   42                                                            
CONECT   84   44                                                            
CONECT   85   44                                                            
CONECT   86   46                                                            
CONECT   87   47                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  186    0
END

RDKit          3D

87 93  0  0  0  0  0  0  0  0999 V2000
    2.3262    2.2625    5.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀N₂O₉

Average Mass

644.7210 Da

Monoisotopic Mass

644.27338 Da

IUPAC Name

N-[(2R)-1-[(1R,12R,13S,14R,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0^{2,10}.0^{4,8}]pentadeca-2(10),3,8-triene-13-carbonyl]pyrrolidin-2-yl]-3-methylbutanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]2(O[H])C3=C(O[C@@]1(C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])=C1OC([H])([H])OC1=C3OC([H])([H])[H]

InChI Identifier

InChI=1S/C36H40N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)35(42)29-24(18-25-31(32(29)44-4)46-19-45-25)47-36(30,34(35)41)22-12-14-23(43-3)15-13-22/h5-7,9-10,12-15,18,20,26,28,30,34,41-42H,8,11,16-17,19H2,1-4H3,(H,37,39)/t26-,28+,30-,34+,35-,36+/m1/s1

InChI Key

OGUVNAOFGVQDDN-GCIDRVAPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aglaia edulis	JEOL database	Kim, S., et al, J. Nat. Prod. 69, 1769 (2006)

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	3.82	ALOGPS
logP	3.13	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.02 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.12 m³·mol⁻¹	ChemAxon
Polarizability	68.39 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Kim, S., et al. (2006). Kim, S., et al, J. Nat. Prod. 69, 1769 (2006) . J. Nat. Prod..

Showing NP-Card for isoedulirin A (NP0032588)

MOL for NP0032588 (isoedulirin A)

3D MOL for NP0032588 (isoedulirin A)

3D SDF for NP0032588 (isoedulirin A)

3D-SDF for NP0032588 (isoedulirin A)

PDB for NP0032588 (isoedulirin A)

3D PDB for NP0032588 (isoedulirin A)

SMILES for NP0032588 (isoedulirin A)

INCHI for NP0032588 (isoedulirin A)

Structure for NP0032588 (isoedulirin A)

3D Structure for NP0032588 (isoedulirin A)