NP-MRD: Showing NP-Card for (+)-Trifoliolasine C (NP0072512)

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Record Information

Version

2.0

Created at

2022-04-28 17:51:37 UTC

Updated at

2022-04-28 17:51:37 UTC

NP-MRD ID

NP0072512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Trifoliolasine C

Description

Trifoliolasine C belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. (+)-Trifoliolasine C is found in Delphinium trifoliatum and Delphinium trifoliolatum FINET et GAGNEP. Based on a literature review very few articles have been published on Trifoliolasine C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219512D          

 54 60  0  0  1  0            999 V2000
    0.6564   -1.0270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0108   -1.0264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6083   -1.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3864    0.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0942   -0.0351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8888    0.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5896    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9425   -0.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4107   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4822    0.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0347    0.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3102    1.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    2.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    3.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3632   -0.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -0.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9237   -1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -0.6284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1991   -1.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    2.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5350    2.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    4.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    3.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    2.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    2.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910    1.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800    3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0026    3.1312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4693    2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3583    3.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1808    3.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8735   -2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  2  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  6  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 22  1  1  0  0  0
 11 23  1  1  0  0  0
 23 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
  5 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
  1 54  1  1  0  0  0
M  END

     RDKit          3D

111117  0  0  0  0  0  0  0  0999 V2000
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    6.3457    6.0138    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6971   -0.8736    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6871   -0.3221    3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3192    0.5123    4.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3562   -1.2550    3.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
  5 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 27  1  6
 30 46  1  0
 46 45  1  0
 45 44  1  0
 44 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 48 47  1  0
 47 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 38 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
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 32 31  1  0
 31  3  1  0
 37  5  1  0
 11 10  1  0
 37 30  1  0
 31 30  1  0
 47 46  1  0
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  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  4 60  1  0
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  6 62  1  0
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 16 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  6
 21 72  1  0
 21 73  1  0
 21 74  1  0
 23 75  1  0
 23 76  1  0
 14 67  1  0
 13 66  1  0
 12 65  1  0
 11 64  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  1
 29 82  1  0
 29 83  1  0
 29 84  1  0
 46102  1  1
 45100  1  0
 45101  1  0
 44 99  1  1
 48104  1  1
 52105  1  6
 53106  1  0
 53107  1  0
 53108  1  0
 54109  1  0
 54110  1  0
 54111  1  0
 47103  1  1
 39 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  6
 43 96  1  0
 43 97  1  0
 43 98  1  0
 33 86  1  0
 34 87  1  6
 36 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  1
 31 85  1  6
M  END


  Mrv1652304282219512D          

 54 60  0  0  1  0            999 V2000
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    0.0108   -1.0264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6083   -1.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3864    0.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0942   -0.0351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8888    0.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5896    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9425   -0.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4107   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4822    0.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0347    0.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3102    1.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    2.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    3.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -1.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413   -0.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -0.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -0.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6710    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -1.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -0.6284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1991   -1.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    2.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    1.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125    2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    2.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    4.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    3.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    2.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    2.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910    1.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800    3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0026    3.1312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4693    2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3583    3.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1808    3.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8916    4.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  2  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  6  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 22  1  1  0  0  0
 11 23  1  1  0  0  0
 23 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
  5 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
  1 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0072512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC(=O)C3=C(NC(=O)C[C@@H](C)C(N)=O)C=CC=C3)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)C(C)C)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C40H57N3O11/c1-8-43-18-37(19-53-35(47)22-11-9-10-12-25(22)42-28(44)15-21(4)33(41)45)14-13-27(51-6)39-24-16-23-26(50-5)17-38(48,29(24)30(23)54-34(46)20(2)3)40(49,36(39)43)32(52-7)31(37)39/h9-12,20-21,23-24,26-27,29-32,36,48-49H,8,13-19H2,1-7H3,(H2,41,45)(H,42,44)/t21-,23-,24-,26+,27+,29-,30+,31-,32+,36+,37+,38-,39+,40-/m1/s1

> <INCHI_KEY>
KYEACEVABZECSO-HVGHHXIRSA-N

> <FORMULA>
C40H57N3O11

> <MOLECULAR_WEIGHT>
755.906

> <EXACT_MASS>
755.399309667

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
81.470217645856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.5504275366666649

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.61294896085991

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.00288807601446

> <JCHEM_PKA_STRONGEST_BASIC>
9.666348671849516

> <JCHEM_POLAR_SURFACE_AREA>
196.18

> <JCHEM_REFRACTIVITY>
195.8917

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.225  -1.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.020  -1.916   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.136  -2.146   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.510  -1.133   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.359   0.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.721   0.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.176  -0.066   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.659   0.968   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.967   2.178   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.730   1.187   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.493  -0.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.500  -1.549   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.890  -1.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.767   0.123   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.798   1.598   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.312   3.228   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.359   4.446   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.872   4.161   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.849   5.899   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.852   7.068   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.335   6.184   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.485  -2.993   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.170  -0.407   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.145  -1.671   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.464  -0.914   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.119   0.216   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.467  -0.851   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.936  -3.012   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.591  -3.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.538  -1.173   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.238  -2.116   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.979  -2.726   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.154   2.372   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.864   3.857   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.399   3.977   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.271   2.707   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.063   5.366   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.599   5.486   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.263   6.876   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.392   8.145   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.856   8.026   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.192   6.636   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -7.470   4.216   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -9.005   4.336   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.877   3.066   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.669   5.725   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.205   5.845   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.076   4.575   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.869   7.234   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -13.404   7.354   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0     -10.998   8.504   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      -1.631  -4.162   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.034  -5.731   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.703  -3.556   0.000  0.00  0.00           O+0
CONECT    1    2   13   30   54                                             
CONECT    2    1    3    7                                                  
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27   33                                             
CONECT    6    5    7   30                                                  
CONECT    7    6    2    8   25                                             
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12    1   14   22                                             
CONECT   14   13    8   15                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   13                                                            
CONECT   23   11   24                                                       
CONECT   24   23                                                            
CONECT   25    7   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26    5                                                       
CONECT   28   25   29                                                       
CONECT   29   28                                                            
CONECT   30    6    1   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33    5   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   38   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52    3   53                                                       
CONECT   53   52                                                            
CONECT   54    1                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₇N₃O₁₁

Average Mass

755.9060 Da

Monoisotopic Mass

755.39931 Da

IUPAC Name

[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-[(3R)-3-carbamoyl-3-methylpropanamido]benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC(=O)C3=C(NC(=O)C[C@@H](C)C(N)=O)C=CC=C3)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)C(C)C)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C40H57N3O11/c1-8-43-18-37(19-53-35(47)22-11-9-10-12-25(22)42-28(44)15-21(4)33(41)45)14-13-27(51-6)39-24-16-23-26(50-5)17-38(48,29(24)30(23)54-34(46)20(2)3)40(49,36(39)43)32(52-7)31(37)39/h9-12,20-21,23-24,26-27,29-32,36,48-49H,8,13-19H2,1-7H3,(H2,41,45)(H,42,44)/t21-,23-,24-,26+,27+,29-,30+,31-,32+,36+,37+,38-,39+,40-/m1/s1

InChI Key

KYEACEVABZECSO-HVGHHXIRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Delphinium trifoliatum	Plant	KNApSAcK
Delphinium trifoliolatum FINET et GAGNEP	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Acylaminobenzoic acid or derivatives
Quinolidine
Benzoate ester
Anilide
Alkaloid or derivatives
Benzoic acid or derivatives
N-arylamide
Benzoyl
Azepane
Dicarboxylic acid or derivatives
Fatty acyl
Monocyclic benzene moiety
Fatty amide
Benzenoid
Piperidine
Cyclic alcohol
Vinylogous amide
Tertiary alcohol
Secondary carboxylic acid amide
Primary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxamide group
1,2-aminoalcohol
Carboxylic acid ester
1,2-diol
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organonitrogen compound
Alcohol
Amine
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.42	ALOGPS
logP	1.55	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	196.18 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	195.89 m³·mol⁻¹	ChemAxon
Polarizability	81.47 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00032412

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

101341022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Trifoliolasine C (NP0072512)

MOL for NP0072512 ((+)-Trifoliolasine C)

3D MOL for NP0072512 ((+)-Trifoliolasine C)

3D SDF for NP0072512 ((+)-Trifoliolasine C)

3D-SDF for NP0072512 ((+)-Trifoliolasine C)

PDB for NP0072512 ((+)-Trifoliolasine C)

3D PDB for NP0072512 ((+)-Trifoliolasine C)

SMILES for NP0072512 ((+)-Trifoliolasine C)

INCHI for NP0072512 ((+)-Trifoliolasine C)

Structure for NP0072512 ((+)-Trifoliolasine C)

3D Structure for NP0072512 ((+)-Trifoliolasine C)