NP-MRD: Showing NP-Card for maoecrystal V (NP0039017)

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Record Information

Version

2.0

Created at

2021-06-20 21:33:51 UTC

Updated at

2021-06-30 00:12:07 UTC

NP-MRD ID

NP0039017

Secondary Accession Numbers

None

Natural Product Identification

Common Name

maoecrystal V

Provided By

JEOL Database JEOL Logo

Description

UNII-F7OON8600Z, also known as maoecrystal V, belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively. maoecrystal V is found in Isodon eriocalyx (Dunn.) Hara. maoecrystal V was first documented in 2004 (Choudhary, M. I., et al.). Based on a literature review very few articles have been published on UNII-F7OON8600Z.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123333D          

 46 50  0  0  0  0            999 V2000
    3.9129   -2.6144   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -2.1899   -1.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9022   -1.1314   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -1.3340    0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.2033   -1.0231 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0039    0.6935   -1.4420 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5674   -0.2785   -2.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7343   -1.5834   -2.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3018   -1.2641   -3.0660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7435   -0.0704   -2.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6149   -0.2823   -1.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    0.2201   -0.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9809    0.8141    0.0539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9686   -0.3540    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    1.7686   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    1.4908    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    1.7099    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    1.4272    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    1.6196    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    1.1003   -0.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5647    2.4408   -1.0418 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3646    2.3463   -2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    1.2015   -3.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    1.2155   -4.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -3.1444    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   -3.2880   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -1.7589   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -3.0599   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    0.7158   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    1.7062   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    0.2050   -3.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.4929   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.3045   -3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -1.0648   -4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -2.1415   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -0.6802    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    0.0067    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -1.0679    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.9043   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    2.0292   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    2.7153   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    1.3080   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    1.7683    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    2.1445    2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    3.1107   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    2.9968   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 20  5  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 12 20  1  0  0  0  0
  5  3  1  1  0  0  0
 20 18  1  1  0  0  0
  8  2  1  0  0  0  0
 18 17  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5 10  1  0  0  0  0
  3  4  2  0  0  0  0
 23 10  1  0  0  0  0
 10 11  1  1  0  0  0
 16 13  1  0  0  0  0
 12 36  1  1  0  0  0
 13 15  1  0  0  0  0
 12 11  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  8 33  1  6  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
  2 28  1  6  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  END

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
    3.9129   -2.6144   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -2.1899   -1.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9022   -1.1314   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -1.3340    0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.2033   -1.0231 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0039    0.6935   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -0.2785   -2.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -1.5834   -2.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3018   -1.2641   -3.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -0.0704   -2.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6149   -0.2823   -1.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    0.2201   -0.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9809    0.8141    0.0539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9686   -0.3540    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    1.7686   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    1.4908    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    1.7099    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    1.4272    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    1.6196    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    1.1003   -0.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5647    2.4408   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    2.3463   -2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    1.2015   -3.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    1.2155   -4.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -3.1444    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   -3.2880   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -1.7589   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -3.0599   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    0.7158   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    1.7062   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    0.2050   -3.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.4929   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.3045   -3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -1.0648   -4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -2.1415   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -0.6802    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    0.0067    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -1.0679    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.9043   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    2.0292   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    2.7153   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    1.3080   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    1.7683    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    2.1445    2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4989    2.9968   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 20  5  1  0
 21 22  1  0
  5  6  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
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 22 23  1  0
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 16 17  2  0
 18 19  2  0
 13 12  1  0
 13 14  1  1
 12 20  1  0
  5  3  1  1
 20 18  1  1
  8  2  1  0
 18 17  1  0
  2  1  1  0
  3  2  1  0
  5 10  1  0
  3  4  2  0
 23 10  1  0
 10 11  1  1
 16 13  1  0
 12 36  1  1
 13 15  1  0
 12 11  1  0
 21 45  1  0
 21 46  1  0
 16 43  1  0
 17 44  1  0
  9 34  1  0
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  8 33  1  6
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  6 29  1  0
  6 30  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
  2 28  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
M  END


  Mrv1652306202123333D          

 46 50  0  0  0  0            999 V2000
    3.9129   -2.6144   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -2.1899   -1.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9022   -1.1314   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -1.3340    0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.2033   -1.0231 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0039    0.6935   -1.4420 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5674   -0.2785   -2.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7343   -1.5834   -2.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3018   -1.2641   -3.0660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7435   -0.0704   -2.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6149   -0.2823   -1.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    0.2201   -0.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9809    0.8141    0.0539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9686   -0.3540    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    1.7686   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    1.4908    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8678    1.6196    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    1.1003   -0.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5647    2.4408   -1.0418 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3646    2.3463   -2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    1.2015   -3.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    1.2155   -4.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -3.1444    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   -3.2880   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -1.7589   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -3.0599   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    0.7158   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    1.7062   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    0.2050   -3.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.4929   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.3045   -3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -1.0648   -4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5824   -1.0679    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.9043   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    2.0292   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    2.7153   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5748    1.7683    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    2.1445    2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    3.1107   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    2.9968   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20  5  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
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 16 43  1  0  0  0  0
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  9 35  1  0  0  0  0
  8 33  1  6  0  0  0
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  6 29  1  0  0  0  0
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 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
  2 28  1  6  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039017

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])O[C@@]34C(=O)OC([H])([H])[C@]2(C1=O)[C@@]31C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C1([H])[H])C4([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O5/c1-10-11-4-7-18(13(10)21)17-9-23-15(22)19(18,8-11)24-14(17)16(2,3)6-5-12(17)20/h5-6,10-11,14H,4,7-9H2,1-3H3/t10-,11-,14-,17-,18-,19+/m1/s1

> <INCHI_KEY>
PZODOIYGQLBHLJ-WQTPMNSPSA-N

> <FORMULA>
C19H22O5

> <MOLECULAR_WEIGHT>
330.38

> <EXACT_MASS>
330.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50795456518206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,8R,9R,11R,12R)-4,4,11-trimethyl-2,15-dioxapentacyclo[6.5.3.2^{9,12}.0^{1,9}.0^{3,8}]octadec-5-ene-7,10,14-trione

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.718514958999999

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.242571171649722

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
84.85329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,8R,9R,11R,12R)-4,4,11-trimethyl-2,15-dioxapentacyclo[6.5.3.2^{9,12}.0^{1,9}.0^{3,8}]octadec-5-ene-7,10,14-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
    3.9129   -2.6144   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -2.1899   -1.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9022   -1.1314   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -1.3340    0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.2033   -1.0231 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0039    0.6935   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -0.2785   -2.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -1.5834   -2.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3018   -1.2641   -3.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -0.0704   -2.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6149   -0.2823   -1.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    0.2201   -0.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9809    0.8141    0.0539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9686   -0.3540    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    1.7686   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    1.4908    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    1.7099    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    1.4272    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    1.6196    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    1.1003   -0.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5647    2.4408   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    2.3463   -2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    1.2015   -3.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    1.2155   -4.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -3.1444    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   -3.2880   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -1.7589   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -3.0599   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    0.7158   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    1.7062   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    0.2050   -3.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.4929   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.3045   -3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -1.0648   -4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -2.1415   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -0.6802    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    0.0067    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -1.0679    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.9043   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    2.0292   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    2.7153   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    1.3080   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    1.7683    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    2.1445    2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    3.1107   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    2.9968   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 20  5  1  0
 21 22  1  0
  5  6  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
 22 23  1  0
 23 24  2  0
 16 17  2  0
 18 19  2  0
 13 12  1  0
 13 14  1  1
 12 20  1  0
  5  3  1  1
 20 18  1  1
  8  2  1  0
 18 17  1  0
  2  1  1  0
  3  2  1  0
  5 10  1  0
  3  4  2  0
 23 10  1  0
 10 11  1  1
 16 13  1  0
 12 36  1  1
 13 15  1  0
 12 11  1  0
 21 45  1  0
 21 46  1  0
 16 43  1  0
 17 44  1  0
  9 34  1  0
  9 35  1  0
  8 33  1  6
  7 31  1  0
  7 32  1  0
  6 29  1  0
  6 30  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
  2 28  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
 15 40  1  0
 15 41  1  0
 15 42  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       3.913  -2.614  -0.527  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.590  -2.190  -1.151  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.902  -1.131  -0.301  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.629  -1.334   0.879  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.607   0.203  -1.023  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.004   0.694  -1.442  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.567  -0.279  -2.506  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.734  -1.583  -2.561  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.302  -1.264  -3.066  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.744  -0.070  -2.274  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.615  -0.282  -1.803  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.648   0.220  -0.455  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.981   0.814   0.054  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.969  -0.354   0.292  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.668   1.769  -0.934  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.704   1.491   1.396  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.484   1.710   1.923  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.772   1.427   1.159  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.868   1.620   1.674  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.609   1.100  -0.303  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.565   2.441  -1.042  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.365   2.346  -2.463  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.639   1.202  -3.146  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.749   1.216  -4.366  0.00  0.00           O+0
HETATM   25  H   UNK     0       3.736  -3.144   0.415  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.461  -3.288  -1.194  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.554  -1.759  -0.293  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.923  -3.060  -1.199  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.674   0.716  -0.573  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.011   1.706  -1.855  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.549   0.205  -3.491  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.620  -0.493  -2.291  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.207  -2.305  -3.238  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.349  -1.065  -4.142  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.653  -2.142  -2.951  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.514  -0.680   0.161  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.933   0.007   0.668  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.582  -1.068   1.029  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.159  -0.904  -0.637  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.676   2.029  -0.589  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.143   2.715  -1.062  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.772   1.308  -1.923  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.575   1.768   1.989  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.349   2.144   2.908  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.201   3.111  -0.644  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.499   2.997  -0.891  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    8    1    3   28                                             
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   20    6    3   10                                             
CONECT    6    5    7   29   30                                             
CONECT    7    8    6   31   32                                             
CONECT    8    9    7    2   33                                             
CONECT    9   10    8   34   35                                             
CONECT   10    9    5   23   11                                             
CONECT   11   10   12                                                       
CONECT   12   13   20   36   11                                             
CONECT   13   12   14   16   15                                             
CONECT   14   13   37   38   39                                             
CONECT   15   13   40   41   42                                             
CONECT   16   17   13   43                                                  
CONECT   17   16   18   44                                                  
CONECT   18   19   20   17                                                  
CONECT   19   18                                                            
CONECT   20   21    5   12   18                                             
CONECT   21   20   22   45   46                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   10                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   12                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

RDKit          3D

46 50  0  0  0  0  0  0  0  0999 V2000
    3.9129   -2.6144   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -2.1899   -1.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9022   -1.1314   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -1.3340    0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.2033   -1.0231 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0039    0.6935   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -0.2785   -2.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -1.5834   -2.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3018   -1.2641   -3.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -0.0704   -2.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6149   -0.2823   -1.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    0.2201   -0.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9809    0.8141    0.0539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9686   -0.3540    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    1.7686   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    1.4908    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    1.7099    1.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    1.4272    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    1.6196    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    1.1003   -0.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5647    2.4408   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    2.3463   -2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    1.2015   -3.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    1.2155   -4.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -3.1444    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   -3.2880   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -1.7589   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -3.0599   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    0.7158   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    1.7062   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    0.2050   -3.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.4929   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.3045   -3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -1.0648   -4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -2.1415   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -0.6802    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    0.0067    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -1.0679    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.9043   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    2.0292   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    2.7153   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    1.3080   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    1.7683    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    2.1445    2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    3.1107   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    2.9968   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 20  5  1  0
 21 22  1  0
  5  6  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
 22 23  1  0
 23 24  2  0
 16 17  2  0
 18 19  2  0
 13 12  1  0
 13 14  1  1
 12 20  1  0
  5  3  1  1
 20 18  1  1
  8  2  1  0
 18 17  1  0
  2  1  1  0
  3  2  1  0
  5 10  1  0
  3  4  2  0
 23 10  1  0
 10 11  1  1
 16 13  1  0
 12 36  1  1
 13 15  1  0
 12 11  1  0
 21 45  1  0
 21 46  1  0
 16 43  1  0
 17 44  1  0
  9 34  1  0
  9 35  1  0
  8 33  1  6
  7 31  1  0
  7 32  1  0
  6 29  1  0
  6 30  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
  2 28  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
M  END

View in JSmol

Synonyms

Value	Source
Maoecrystal V	MeSH

Chemical Formula

C₁₉H₂₂O₅

Average Mass

330.3800 Da

Monoisotopic Mass

330.14672 Da

IUPAC Name

(1R,3R,8R,9R,11R,12R)-4,4,11-trimethyl-2,15-dioxapentacyclo[6.5.3.2^{9,12}.0^{1,9}.0^{3,8}]octadec-5-ene-7,10,14-trione

Traditional Name

(1R,3R,8R,9R,11R,12R)-4,4,11-trimethyl-2,15-dioxapentacyclo[6.5.3.2^{9,12}.0^{1,9}.0^{3,8}]octadec-5-ene-7,10,14-trione

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])O[C@@]34C(=O)OC([H])([H])[C@]2(C1=O)[C@@]31C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C1([H])[H])C4([H])[H]

InChI Identifier

InChI=1S/C19H22O5/c1-10-11-4-7-18(13(10)21)17-9-23-15(22)19(18,8-11)24-14(17)16(2,3)6-5-12(17)20/h5-6,10-11,14H,4,7-9H2,1-3H3/t10-,11-,14-,17-,18-,19+/m1/s1

InChI Key

PZODOIYGQLBHLJ-WQTPMNSPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Isodon eriocalyx (Dunn.) Hara	JEOL database	Choudhary, M. I., et al, Org. Lett. 6, 4139 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxepanes

Sub Class

1,4-dioxepanes

Direct Parent

1,4-dioxepanes

Alternative Parents

Substituents

1,4-dioxepane
Delta valerolactone
Cyclohexenone
Delta_valerolactone
Oxane
Oxolane
Carboxylic acid ester
Ketone
Lactone
Ether
Dialkyl ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.33	ALOGPS
logP	2.72	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	84.85 m³·mol⁻¹	ChemAxon
Polarizability	33.51 Å³	ChemAxon
Number of Rings	5	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

10184333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21575535

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Choudhary, M. I., et al. (2004). Choudhary, M. I., et al, Org. Lett. 6, 4139 (2004). Org. Lett..

Showing NP-Card for maoecrystal V (NP0039017)

MOL for NP0039017 (maoecrystal V)

3D MOL for NP0039017 (maoecrystal V)

3D SDF for NP0039017 (maoecrystal V)

3D-SDF for NP0039017 (maoecrystal V)

PDB for NP0039017 (maoecrystal V)

3D PDB for NP0039017 (maoecrystal V)

SMILES for NP0039017 (maoecrystal V)

INCHI for NP0039017 (maoecrystal V)

Structure for NP0039017 (maoecrystal V)

3D Structure for NP0039017 (maoecrystal V)