NP-MRD: Showing NP-Card for {8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (NP0330772)

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Record Information

Version

2.0

Created at

2022-09-12 16:27:18 UTC

Updated at

2022-09-12 16:27:18 UTC

NP-MRD ID

NP0330772

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

Description

{8,9,12-Trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate 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. {8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is found in Delphinium semibarbatum. {8,9,12-Trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251509242D          

 48 55  0  0  0  0            999 V2000
    4.9860    2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    1.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043    2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    3.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    0.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 18 45  1  0  0  0  0
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M  END

     RDKit          3D

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 13 64  1  0
 15 65  1  0
 46 89  1  1
 48 90  1  0
 48 91  1  0
 48 92  1  0
 45 88  1  1
 16 66  1  6
 17 67  1  0
 21 68  1  0
 21 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  6
 36 77  1  0
 36 78  1  0
 36 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
 41 84  1  1
 43 85  1  0
 43 86  1  0
 43 87  1  0
M  END


  Mrv1533004251509242D          

 48 55  0  0  0  0            999 V2000
    4.9860    2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    1.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043    2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    3.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    0.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    2.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    1.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289    2.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    2.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    3.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627    2.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150    1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    3.5745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908    4.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829    3.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    4.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872    4.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    5.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    4.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    4.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    3.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    4.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    4.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    3.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    3.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    3.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    3.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    0.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -0.3943    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  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 18 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 18 45  1  0  0  0  0
 45 46  2  0  0  0  0
 15 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C2CC3C1C(O)(CC2OC)C1(O)C(OC)C2C33C1NC(=O)C2(COC(=O)C1=CC=CC=C1N1C(=O)CC(C)C1=O)CCC3OC

> <INCHI_IDENTIFIER>
InChI=1S/C35H44N2O11/c1-16-12-23(38)37(28(16)39)20-9-7-6-8-17(20)29(40)48-15-32-11-10-22(45-3)34-19-13-18-21(44-2)14-33(42,24(19)25(18)46-4)35(43,27(47-5)26(32)34)30(34)36-31(32)41/h6-9,16,18-19,21-22,24-27,30,42-43H,10-15H2,1-5H3,(H,36,41)

> <INCHI_KEY>
WSFIYJSHRVUTRA-UHFFFAOYSA-N

> <FORMULA>
C35H44N2O11

> <MOLECULAR_WEIGHT>
668.74

> <EXACT_MASS>
668.294510245

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.39068849480994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{8,9-dihydroxy-4,6,16,18-tetramethoxy-12-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-0.6581641400000018

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.336572298545125

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.631478961777699

> <JCHEM_PKA_STRONGEST_BASIC>
-0.45772495435850635

> <JCHEM_POLAR_SURFACE_AREA>
170.16

> <JCHEM_REFRACTIVITY>
165.7952

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{8,9-dihydroxy-4,6,16,18-tetramethoxy-12-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       9.307   4.879   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.305   3.640   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.686   3.740   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.884   5.097   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.301   5.189   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.988   6.665   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.992   3.678   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.764   2.044   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.043   0.448   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.816  -0.997   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.737   2.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.848   1.650   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.798   3.066   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.526   4.291   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.938   2.680   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.589   2.162   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.637   3.357   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.174   4.888   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.935   5.004   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.358   4.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.667   5.051   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.619   6.590   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.024   4.322   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.071   2.783   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.428   2.055   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.737   2.865   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.690   4.405   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.333   5.133   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -8.285   6.672   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -9.503   7.616   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.981   7.185   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.982   9.065   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.443   9.017   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.499  10.235   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.012   7.539   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.473   7.491   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.352   4.748   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.884   6.328   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.472   7.946   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.470   9.243   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.873   6.208   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.265   7.778   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.756   6.213   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       0.289   7.254   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -1.101   6.463   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.486   7.325   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.575   0.942   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.335  -0.736   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   41                                             
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8    3   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15   37   43                                             
CONECT   15   14   16   47                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   37   45                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   29   36                                                  
CONECT   36   35                                                            
CONECT   37   18   14   38                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38    5   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   14   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   18   46                                                  
CONECT   46   45                                                            
CONECT   47   15   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Value	Source
{8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoic acid	Generator
{8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoic acid	Generator

Chemical Formula

C₃₅H₄₄N₂O₁₁

Average Mass

668.7400 Da

Monoisotopic Mass

668.29451 Da

IUPAC Name

{8,9-dihydroxy-4,6,16,18-tetramethoxy-12-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

Traditional Name

{8,9-dihydroxy-4,6,16,18-tetramethoxy-12-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

CAS Registry Number

Not Available

SMILES

COC1C2CC3C1C(O)(CC2OC)C1(O)C(OC)C2C33C1NC(=O)C2(COC(=O)C1=CC=CC=C1N1C(=O)CC(C)C1=O)CCC3OC

InChI Identifier

InChI=1S/C35H44N2O11/c1-16-12-23(38)37(28(16)39)20-9-7-6-8-17(20)29(40)48-15-32-11-10-22(45-3)34-19-13-18-21(44-2)14-33(42,24(19)25(18)46-4)35(43,27(47-5)26(32)34)30(34)36-31(32)41/h6-9,16,18-19,21-22,24-27,30,42-43H,10-15H2,1-5H3,(H,36,41)

InChI Key

WSFIYJSHRVUTRA-UHFFFAOYSA-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
Delphinium semibarbatum	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
Acylaminobenzoic acid or derivatives
1-phenylpyrrolidine
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Caprolactam
Delta-lactam
Azepane
Piperidinone
Carboxylic acid imide, n-substituted
Monocyclic benzene moiety
Piperidine
Benzenoid
Pyrrolidone
2-pyrrolidone
Cyclic alcohol
Dicarboximide
Pyrrole
Pyrrolidine
Carboxylic acid imide
Tertiary alcohol
Lactam
Carboxamide group
Carboxylic acid ester
1,2-diol
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carbonyl group
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
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	1.11	ALOGPS
logP	-0.66	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-0.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	170.16 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	165.8 m³·mol⁻¹	ChemAxon
Polarizability	69.39 Å³	ChemAxon
Number of Rings	8	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (NP0330772)

MOL for NP0330772 ({8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D MOL for NP0330772 ({8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D SDF for NP0330772 ({8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D-SDF for NP0330772 ({8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

PDB for NP0330772 ({8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D PDB for NP0330772 ({8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

SMILES for NP0330772 ({8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

INCHI for NP0330772 ({8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

Structure for NP0330772 ({8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D Structure for NP0330772 ({8,9,12-trihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)