NP-MRD: Showing NP-Card for (1r,2s,3s,4s,5r,6s,7s,8s,9r,10r,13r,14r,16r,17r,18r)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate (NP0212038)

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Record Information

Version

2.0

Created at

2022-09-05 10:34:19 UTC

Updated at

2022-09-05 10:34:19 UTC

NP-MRD ID

NP0212038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,4s,5r,6s,7s,8s,9r,10r,13r,14r,16r,17r,18r)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate

Description

(1R,2S,3S,4S,5R,6S,7S,8S,9R,10R,13R,14R,16R,17R,18R)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-14-yl acetate 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. (1r,2s,3s,4s,5r,6s,7s,8s,9r,10r,13r,14r,16r,17r,18r)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate is found in Aconitum polyschistum. Based on a literature review very few articles have been published on (1R,2S,3S,4S,5R,6S,7S,8S,9R,10R,13R,14R,16R,17R,18R)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-14-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052212342D          

 46 52  0  0  1  0            999 V2000
   -0.0438    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.5822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1614   -1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -1.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6089   -3.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -4.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5606   -3.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  6  0  0  0
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  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
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  9 14  1  0  0  0  0
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 19  3  1  6  0  0  0
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 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 41 46  1  0  0  0  0
M  END

     RDKit          3D

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  4 53  1  0
  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
 24 75  1  1
 21 71  1  1
 23 72  1  0
 23 73  1  0
 23 74  1  0
 20 70  1  6
 19 69  1  6
 15 65  1  6
 14 63  1  0
 14 64  1  0
  9 59  1  1
 12 60  1  0
 12 61  1  0
 12 62  1  0
 17 66  1  0
 17 67  1  0
 17 68  1  0
 36 86  1  0
 34 84  1  0
 34 85  1  0
 33 83  1  0
 38 88  1  6
 37 87  1  1
 26 76  1  0
 27 77  1  1
 28 78  1  0
 29 79  1  6
 31 80  1  0
 31 81  1  0
 31 82  1  0
 42 89  1  0
 43 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
M  END


  Mrv1652309052212342D          

 46 52  0  0  1  0            999 V2000
   -0.0438    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.5822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1614   -1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -1.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6089   -3.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -4.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0689   -2.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5220    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1396    0.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4186    0.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.5791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5191   -0.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1714   -1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.5663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4954   -2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -1.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9548   -1.7699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8003   -2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -3.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847   -3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -3.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -4.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -3.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  3  1  6  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 24 21  1  1  0  0  0
  5 24  1  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  6  0  0  0
 37 35  1  1  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](C[C@H]2OC(C)=O)OC)[C@]1(O)C[C@@]2(O)[C@H]([C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H47NO11/c1-7-35-15-30(16-42-3)19(46-17(2)36)13-20(43-4)33-26(30)24(44-5)22(27(33)35)34(41)25-21(23(37)18-11-9-8-10-12-18)31(39,14-32(25,33)40)29(45-6)28(34)38/h8-12,19-22,24-29,38-41H,7,13-16H2,1-6H3/t19-,20-,21+,22+,24+,25+,26-,27-,28+,29+,30+,31-,32+,33-,34+/m1/s1

> <INCHI_KEY>
GGHMHFVQNSKFFD-NWVDYVGVSA-N

> <FORMULA>
C34H47NO11

> <MOLECULAR_WEIGHT>
645.746

> <EXACT_MASS>
645.314911337

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.58717593755861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4S,5R,6S,7S,8S,9R,10R,13R,14R,16R,17R,18R)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-14-yl acetate

> <JCHEM_LOGP>
-2.3726172746255463

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.627213080169675

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.759275826984672

> <JCHEM_PKA_STRONGEST_BASIC>
8.746122529642623

> <JCHEM_POLAR_SURFACE_AREA>
164.45000000000002

> <JCHEM_REFRACTIVITY>
162.00869999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S,5R,6S,7S,8S,9R,10R,13R,14R,16R,17R,18R)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.082   3.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.669   1.571   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.182  -0.180   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.230  -1.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.555  -2.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.168  -3.371   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.789  -3.223   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.435  -1.825   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.123  -4.494   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.137  -5.863   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.078  -7.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.282  -8.207   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.383  -8.303   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.862  -4.776   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.377  -3.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.467   0.070   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.584  -0.564   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.974   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.639   0.270   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.994   1.252   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.381   1.509   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.436  -0.581   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.188   0.811   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.787  -3.392   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.791  -4.634   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.227  -4.920   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.824  -6.019   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.638  -5.724   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.967  -4.946   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.305  -5.708   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.314  -7.248   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.985  -8.026   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.646  -7.264   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   24                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   24   35                                             
CONECT   19   18    3   20                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21    5   18                                                  
CONECT   25   20   26   27   37                                             
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34   38                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   18   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   25   38                                                  
CONECT   38   37   32   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,4S,5R,6S,7S,8S,9R,10R,13R,14R,16R,17R,18R)-4-Benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-14-yl acetic acid	Generator

Chemical Formula

C₃₄H₄₇NO₁₁

Average Mass

645.7460 Da

Monoisotopic Mass

645.31491 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](C[C@H]2OC(C)=O)OC)[C@]1(O)C[C@@]2(O)[C@H]([C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H47NO11/c1-7-35-15-30(16-42-3)19(46-17(2)36)13-20(43-4)33-26(30)24(44-5)22(27(33)35)34(41)25-21(23(37)18-11-9-8-10-12-18)31(39,14-32(25,33)40)29(45-6)28(34)38/h8-12,19-22,24-29,38-41H,7,13-16H2,1-6H3/t19-,20-,21+,22+,24+,25+,26-,27-,28+,29+,30+,31-,32+,33-,34+/m1/s1

InChI Key

GGHMHFVQNSKFFD-NWVDYVGVSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Aconitum polyschistum	LOTUS Database	35616633

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
Alkyl-phenylketone
Quinolidine
Phenylketone
Alkaloid or derivatives
Benzoyl
Aryl alkyl ketone
Aryl ketone
Azepane
Monocyclic benzene moiety
Piperidine
Benzenoid
Cyclic alcohol
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Dialkyl ether
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen 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	-2.4	ChemAxon
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.01 m³·mol⁻¹	ChemAxon
Polarizability	67.59 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

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

163188925

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,4s,5r,6s,7s,8s,9r,10r,13r,14r,16r,17r,18r)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate (NP0212038)

MOL for NP0212038 ((1r,2s,3s,4s,5r,6s,7s,8s,9r,10r,13r,14r,16r,17r,18r)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

3D MOL for NP0212038 ((1r,2s,3s,4s,5r,6s,7s,8s,9r,10r,13r,14r,16r,17r,18r)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

3D SDF for NP0212038 ((1r,2s,3s,4s,5r,6s,7s,8s,9r,10r,13r,14r,16r,17r,18r)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

3D-SDF for NP0212038 ((1r,2s,3s,4s,5r,6s,7s,8s,9r,10r,13r,14r,16r,17r,18r)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

PDB for NP0212038 ((1r,2s,3s,4s,5r,6s,7s,8s,9r,10r,13r,14r,16r,17r,18r)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

3D PDB for NP0212038 ((1r,2s,3s,4s,5r,6s,7s,8s,9r,10r,13r,14r,16r,17r,18r)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

SMILES for NP0212038 ((1r,2s,3s,4s,5r,6s,7s,8s,9r,10r,13r,14r,16r,17r,18r)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

INCHI for NP0212038 ((1r,2s,3s,4s,5r,6s,7s,8s,9r,10r,13r,14r,16r,17r,18r)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

Structure for NP0212038 ((1r,2s,3s,4s,5r,6s,7s,8s,9r,10r,13r,14r,16r,17r,18r)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

3D Structure for NP0212038 ((1r,2s,3s,4s,5r,6s,7s,8s,9r,10r,13r,14r,16r,17r,18r)-4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)