NP-MRD: Showing NP-Card for N-deethyldeoxyaconitine (NP0040872)

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Record Information

Version

2.0

Created at

2021-06-20 22:55:14 UTC

Updated at

2021-06-30 00:15:03 UTC

NP-MRD ID

NP0040872

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-deethyldeoxyaconitine

Provided By

JEOL Database JEOL Logo

Description

N-deethyldeoxyaconitine is found in Aconitum pendulum. N-deethyldeoxyaconitine was first documented in 2011 (Wang, Y.-J., et al.). Based on a literature review very few articles have been published on N-Deethyldeoxyaconotine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100553D          

 86 92  0  0  0  0            999 V2000
   -3.2308    3.6028   -4.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580    2.5473   -3.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    1.4689   -3.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1005    0.2988   -2.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7200   -0.3017   -4.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8422   -1.5249   -4.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3961   -1.2807   -3.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0337   -2.5440   -3.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -3.0315   -4.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -0.5326   -1.8958 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5803   -0.2002   -1.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5005   -1.4222   -0.9794 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0108   -1.2970    0.4636 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3257   -1.8460    0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -2.0243    1.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8863   -2.4464    2.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 20  1  0  0  0  0
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M  END

     RDKit          3D

 86 92  0  0  0  0  0  0  0  0999 V2000
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   -2.3580    2.5473   -3.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1005    0.2988   -2.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4237   -3.0124    3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -0.7516    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -1.4229    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    2.6246    4.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    3.3308    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    2.5526    4.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    1.6216   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.6669    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    4.2713    3.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    4.7524    5.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    2.8931    7.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    0.5444    6.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    0.0406    4.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.2892    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    1.9599   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    3.5099   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    3.5007    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    3.5823   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    1.5127   -2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -2.1172   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -2.2215   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -1.2657   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -0.2499   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 20  1  0
 26 27  1  0
 11 25  1  0
 20 18  1  0
 15 18  1  0
 10  7  1  0
  4  3  1  6
 40 82  1  6
  6  5  1  0
 20 21  1  1
 40 10  1  0
 13 14  1  6
 10 11  1  1
  8  9  1  0
 25 26  1  0
  3  2  1  0
 26 13  1  0
  2  1  1  0
 13 12  1  0
 38 39  1  0
 36 41  1  0
 12 11  1  0
 21 22  1  0
  6  7  1  0
 22 24  2  0
 10 41  1  0
 22 23  1  0
 40 37  1  0
 18 19  1  0
  7  8  1  0
 15 16  1  0
  5  4  1  0
 27 28  1  0
 37 38  1  0
 28 30  1  0
 37 36  1  0
 28 29  2  0
  4 43  1  0
 30 31  2  0
  4 40  1  0
 31 32  1  0
 43 42  1  0
 32 33  2  0
 41 42  1  0
 33 34  1  0
 25 20  1  0
 34 35  2  0
 35 30  1  0
 13 15  1  0
 16 17  1  0
  6 51  1  0
  6 52  1  0
  5 49  1  0
  5 50  1  0
  7 53  1  6
 37 78  1  1
 36 77  1  1
 11 57  1  6
 25 70  1  6
 26 71  1  6
 12 58  1  0
 12 59  1  0
 41 83  1  1
 43 85  1  0
 43 86  1  0
 42 84  1  0
 15 61  1  6
 18 65  1  1
  3 47  1  0
  3 48  1  0
 14 60  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
  1 44  1  0
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 39 79  1  0
 39 80  1  0
 39 81  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 19 66  1  0
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 32 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 17 62  1  0
 17 63  1  0
 17 64  1  0
M  END


  Mrv1652306212100553D          

 86 92  0  0  0  0            999 V2000
   -3.2308    3.6028   -4.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580    2.5473   -3.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    1.4689   -3.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1005    0.2988   -2.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7200   -0.3017   -4.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8422   -1.5249   -4.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3961   -1.2807   -3.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0337   -2.5440   -3.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -3.0315   -4.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -0.5326   -1.8958 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5803   -0.2002   -1.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5005   -1.4222   -0.9794 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0108   -1.2970    0.4636 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3257   -1.8460    0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -2.0243    1.4523 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8863   -2.4464    2.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -3.4378    3.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -1.1389    1.9592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2379   -1.9806    2.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.0781    1.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2606    1.2445    1.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6744    2.5137    3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    0.2151    3.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    0.5379    0.1135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0159    0.2139    0.6636 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2000    0.5712    2.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    1.8877    2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    2.7736    1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    2.1249    3.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    3.4489    4.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    3.7236    5.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.6786    6.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    1.3582    6.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    1.0786    4.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -0.1094    0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0506    1.1860   -0.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3316    1.7367   -0.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184    3.1610   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867    0.7279   -2.0813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6844   -1.2507   -0.8234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9729   -1.7435   -1.3345 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8478   -0.7407   -1.9465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9565    3.2516   -4.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8504    1.1217   -3.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    0.4558   -4.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -0.5713   -4.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2943   -3.9367   -3.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -3.2957   -4.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    0.4417   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124   -2.3906   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -1.4150   -1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186   -2.1346    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -2.9433    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -4.2857    2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -3.7984    4.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -3.0124    3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -0.7516    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -1.4229    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    2.6246    4.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    3.3308    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    2.5526    4.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    1.6216   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.6669    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    4.2713    3.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    4.7524    5.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    2.8931    7.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    0.5444    6.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    0.0406    4.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.2892    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    1.9599   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    3.5099   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    3.5007    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    3.5823   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    1.5127   -2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -2.1172   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -2.2215   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -1.2657   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -0.2499   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 20  1  0  0  0  0
 26 27  1  0  0  0  0
 11 25  1  0  0  0  0
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 10  7  1  0  0  0  0
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 40 82  1  6  0  0  0
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 40 10  1  0  0  0  0
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 13 12  1  0  0  0  0
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  6  7  1  0  0  0  0
 22 24  2  0  0  0  0
 10 41  1  0  0  0  0
 22 23  1  0  0  0  0
 40 37  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
  5  4  1  0  0  0  0
 27 28  1  0  0  0  0
 37 38  1  0  0  0  0
 28 30  1  0  0  0  0
 37 36  1  0  0  0  0
 28 29  2  0  0  0  0
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 30 31  2  0  0  0  0
  4 40  1  0  0  0  0
 31 32  1  0  0  0  0
 43 42  1  0  0  0  0
 32 33  2  0  0  0  0
 41 42  1  0  0  0  0
 33 34  1  0  0  0  0
 25 20  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  7 53  1  6  0  0  0
 37 78  1  1  0  0  0
 36 77  1  1  0  0  0
 11 57  1  6  0  0  0
 25 70  1  6  0  0  0
 26 71  1  6  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 41 83  1  1  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 42 84  1  0  0  0  0
 15 61  1  6  0  0  0
 18 65  1  1  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
 14 60  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 19 66  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040872

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC([H])([H])[H])[C@@]2(O[H])C([H])([H])[C@]3([H])[C@]([H])([C@@]2([H])OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]1(OC(=O)C([H])([H])[H])[C@@]1([H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])[C@]33[C@]1([H])N([H])C([H])([H])[C@]2(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H43NO10/c1-16(34)43-32-20-18(13-30(37,27(41-5)25(32)35)26(20)42-28(36)17-9-7-6-8-10-17)31-19(39-3)11-12-29(15-38-2)14-33-24(31)21(32)22(40-4)23(29)31/h6-10,18-27,33,35,37H,11-15H2,1-5H3/t18-,19+,20-,21+,22+,23-,24-,25+,26-,27+,29+,30-,31+,32-/m1/s1

> <INCHI_KEY>
CHSMKJMSKSFVKZ-AIUUDUMOSA-N

> <FORMULA>
C32H43NO10

> <MOLECULAR_WEIGHT>
601.693

> <EXACT_MASS>
601.288696589

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.78378707831668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
0.02052879399999978

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.25053482179419

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.539174286419158

> <JCHEM_PKA_STRONGEST_BASIC>
9.852019372195015

> <JCHEM_POLAR_SURFACE_AREA>
142.01000000000002

> <JCHEM_REFRACTIVITY>
150.2895

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 92  0  0  0  0  0  0  0  0999 V2000
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    1.6802   -2.9433    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -4.2857    2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -3.7984    4.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -3.0124    3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -0.7516    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -1.4229    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    2.6246    4.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    3.3308    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    2.5526    4.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    1.6216   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.6669    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7173    2.8931    7.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6939   -0.2892    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3483    3.5099   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    3.5007    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1629   -2.1172   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -2.2215   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -1.2657   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -0.2499   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 20  1  0
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 17 64  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.231   3.603  -4.141  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.358   2.547  -3.760  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.070   1.469  -3.147  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.100   0.299  -2.825  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.720  -0.302  -4.200  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.842  -1.525  -4.112  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.396  -1.281  -3.259  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.034  -2.544  -3.044  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.766  -3.031  -4.161  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.158  -0.533  -1.896  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.580  -0.200  -1.251  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.501  -1.422  -0.979  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.011  -1.297   0.464  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.326  -1.846   0.544  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.058  -2.024   1.452  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.886  -2.446   2.578  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.260  -3.438   3.388  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.890  -1.139   1.959  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.238  -1.981   2.253  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.471   0.078   1.063  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.261   1.244   1.951  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.636   1.198   2.972  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.674   2.514   3.685  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.288   0.215   3.297  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.619   0.538   0.114  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.016   0.214   0.664  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.200   0.571   2.034  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.402   1.888   2.280  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.451   2.774   1.443  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.503   2.125   3.745  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.596   3.449   4.195  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.672   3.724   5.562  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.655   2.679   6.485  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.566   1.358   6.045  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.491   1.079   4.679  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.834  -0.109   0.224  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.051   1.186  -0.620  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.332   1.737  -0.336  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.318   3.161  -0.285  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.787   0.728  -2.081  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.684  -1.251  -0.823  0.00  0.00           C+0
HETATM   42  N   UNK     0      -1.973  -1.744  -1.335  0.00  0.00           N+0
HETATM   43  C   UNK     0      -2.848  -0.741  -1.946  0.00  0.00           C+0
HETATM   44  H   UNK     0      -3.957   3.252  -4.880  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.632   4.399  -4.590  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.749   4.007  -3.266  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.598   1.837  -2.265  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.850   1.122  -3.838  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.202   0.456  -4.803  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.624  -0.571  -4.761  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.542  -1.804  -5.130  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.404  -2.394  -3.751  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.076  -0.641  -3.841  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.506  -2.296  -4.490  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.294  -3.937  -3.850  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.098  -3.296  -4.985  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.106   0.442  -1.974  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.012  -2.391  -1.086  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.335  -1.415  -1.692  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.419  -2.135   1.476  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.680  -2.943   0.988  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.927  -4.286   2.782  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.999  -3.798   4.109  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.424  -3.012   3.948  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.200  -0.752   2.938  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.871  -1.423   2.760  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.220   2.625   4.301  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.744   3.331   2.962  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.561   2.553   4.324  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.584   1.622  -0.043  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.815   0.667   0.060  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.611   4.271   3.483  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.747   4.752   5.906  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.717   2.893   7.549  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.559   0.544   6.767  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.428   0.041   4.359  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.694  -0.289   0.878  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.321   1.960  -0.376  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.348   3.510  -0.174  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.741   3.501   0.580  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.900   3.582  -1.203  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.265   1.513  -2.642  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.163  -2.117  -0.412  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.477  -2.221  -0.586  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.596  -1.266  -2.553  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.420  -0.250  -1.152  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   47   48                                             
CONECT    4    3    5   43   40                                             
CONECT    5    6    4   49   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7   10    6    8   53                                             
CONECT    8    9    7                                                       
CONECT    9    8   54   55   56                                             
CONECT   10    7   40   11   41                                             
CONECT   11   25   10   12   57                                             
CONECT   12   13   11   58   59                                             
CONECT   13   14   26   12   15                                             
CONECT   14   13   60                                                       
CONECT   15   18   16   13   61                                             
CONECT   16   15   17                                                       
CONECT   17   16   62   63   64                                             
CONECT   18   20   15   19   65                                             
CONECT   19   18   66                                                       
CONECT   20   36   18   21   25                                             
CONECT   21   20   22                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22   67   68   69                                             
CONECT   24   22                                                            
CONECT   25   11   26   20   70                                             
CONECT   26   27   25   13   71                                             
CONECT   27   26   28                                                       
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32   72                                                  
CONECT   32   31   33   73                                                  
CONECT   33   32   34   74                                                  
CONECT   34   33   35   75                                                  
CONECT   35   34   30   76                                                  
CONECT   36   20   41   37   77                                             
CONECT   37   40   38   36   78                                             
CONECT   38   39   37                                                       
CONECT   39   38   79   80   81                                             
CONECT   40   82   10   37    4                                             
CONECT   41   36   10   42   83                                             
CONECT   42   43   41   84                                                  
CONECT   43    4   42   85   86                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  184    0
END

RDKit          3D

86 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₃NO₁₀

Average Mass

601.6930 Da

Monoisotopic Mass

601.28870 Da

IUPAC Name

(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

Traditional Name

(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC([H])([H])[H])[C@@]2(O[H])C([H])([H])[C@]3([H])[C@]([H])([C@@]2([H])OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]1(OC(=O)C([H])([H])[H])[C@@]1([H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])[C@]33[C@]1([H])N([H])C([H])([H])[C@]2(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C32H43NO10/c1-16(34)43-32-20-18(13-30(37,27(41-5)25(32)35)26(20)42-28(36)17-9-7-6-8-10-17)31-19(39-3)11-12-29(15-38-2)14-33-24(31)21(32)22(40-4)23(29)31/h6-10,18-27,33,35,37H,11-15H2,1-5H3/t18-,19+,20-,21+,22+,23-,24-,25+,26-,27+,29+,30-,31+,32-/m1/s1

InChI Key

CHSMKJMSKSFVKZ-AIUUDUMOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum pendulum	JEOL database	Wang, Y.-J., et al, Phyto. Lett. 4, 166 (2011)

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	1.39	ALOGPS
logP	0.021	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	9.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.01 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	150.29 m³·mol⁻¹	ChemAxon
Polarizability	62.78 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132508515

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, Y.-J., et al. (2011). Wang, Y.-J., et al, Phyto. Lett. 4, 166 (2011). Phyto. Lett..

Showing NP-Card for N-deethyldeoxyaconitine (NP0040872)

MOL for NP0040872 (N-deethyldeoxyaconitine)

3D MOL for NP0040872 (N-deethyldeoxyaconitine)

3D SDF for NP0040872 (N-deethyldeoxyaconitine)

3D-SDF for NP0040872 (N-deethyldeoxyaconitine)

PDB for NP0040872 (N-deethyldeoxyaconitine)

3D PDB for NP0040872 (N-deethyldeoxyaconitine)

SMILES for NP0040872 (N-deethyldeoxyaconitine)

INCHI for NP0040872 (N-deethyldeoxyaconitine)

Structure for NP0040872 (N-deethyldeoxyaconitine)

3D Structure for NP0040872 (N-deethyldeoxyaconitine)