NP-MRD: Showing NP-Card for 11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (NP0252556)

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Record Information

Version

2.0

Created at

2022-09-07 16:06:35 UTC

Updated at

2022-09-07 16:06:35 UTC

NP-MRD ID

NP0252556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

Description

11-Ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate belongs to the class of organic compounds known as lappaconitine-type diterpenoid alkaloids. These are c18-bisnorditerpenoid alkaloids with a structure based on the heptacyclic lappaconitine skeleton. Lappaconitine similar to aconitane, with the difference that the former lacks a carbon atom at the 18-position. 11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is found in Delphinium elatum. 11-Ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505332D          

 48 55  0  0  0  0            999 V2000
   -0.4439    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    0.8458    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  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   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  0  0  0  0  0  0  0  0  0  0
    1.3919   -2.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -3.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    0.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3101   -5.4043    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  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
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  3 18  1  0  0  0  0
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 16 19  1  0  0  0  0
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 11 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

     RDKit          3D

 94101  0  0  0  0  0  0  0  0999 V2000
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  1 49  1  0
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  1 51  1  0
  2 52  1  0
  2 53  1  0
  4 54  1  0
  4 55  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  6
 27 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  1
 30 75  1  1
 32 76  1  0
 32 77  1  0
 32 78  1  0
 34 79  1  0
 35 80  1  6
 37 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  1
 41 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  6
 43 89  1  0
 43 90  1  0
 45 91  1  0
 46 92  1  1
 47 93  1  1
 48 94  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  1
 20 63  1  0
 20 64  1  0
 20 65  1  0
M  END


  Mrv1533004201505332D          

 48 55  0  0  0  0            999 V2000
   -0.4439    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    0.8458    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  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   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  0  0  0  0  0  0  0  0  0  0
    1.3919   -2.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -3.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    0.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    0.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    0.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -0.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   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  0  0  0  0  0  0  0  0  0  0
    2.0012   -2.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -1.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -2.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -1.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -3.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162   -3.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921   -3.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475   -4.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -4.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -3.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -5.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -5.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -6.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -5.4043    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  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
  6  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
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 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
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0252556

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(CCC(OC)C34C2C(OC)C(O)(C13)C1(O)CC(OC)C2CC4(O)C1C2O)OC(=O)C1=CC=CC=C1N1C(=O)CC(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46N2O11/c1-6-36-16-31(48-29(41)18-9-7-8-10-20(18)37-23(38)13-17(2)28(37)40)12-11-22(46-4)34-26(31)27(47-5)35(44,30(34)36)33(43)15-21(45-3)19-14-32(34,42)25(33)24(19)39/h7-10,17,19,21-22,24-27,30,39,42-44H,6,11-16H2,1-5H3

> <INCHI_KEY>
QADRGGYHCBNTPY-UHFFFAOYSA-N

> <FORMULA>
C35H46N2O11

> <MOLECULAR_WEIGHT>
670.756

> <EXACT_MASS>
670.310160309

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.21464584858518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
-1.1601729776666683

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.541185280550764

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.172278766833655

> <JCHEM_PKA_STRONGEST_BASIC>
8.65645511150783

> <JCHEM_POLAR_SURFACE_AREA>
175.53000000000003

> <JCHEM_REFRACTIVITY>
167.2048

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -0.829   3.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.997   1.579   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      -0.123  -4.494   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.598  -5.469   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.458  -6.917   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.584  -0.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.997   0.379   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.646   0.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.467   0.070   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.473   1.707   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.431   1.248   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.439  -0.750   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.427   0.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.736  -4.543   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.094  -3.951   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.050  -3.633   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.818  -5.039   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.488  -6.638   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.317  -5.259   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.146  -3.962   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.685  -4.032   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.393  -5.399   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.564  -6.696   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.025  -6.626   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -4.195  -7.924   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -2.658  -8.015   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.255  -7.032   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.270  -9.505   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.567 -10.335   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.639 -11.933   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.757  -9.358   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.179 -10.088   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12   32                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   18   27                                             
CONECT   12   11    5   13                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16    3   11                                                  
CONECT   19   16   20   21   29                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   11   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   19   30                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32    5   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   41   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Value	Source
11-Ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoic acid	Generator
11-Ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoic acid	Generator

Chemical Formula

C₃₅H₄₆N₂O₁₁

Average Mass

670.7560 Da

Monoisotopic Mass

670.31016 Da

IUPAC Name

11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

Traditional Name

11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

CAS Registry Number

Not Available

SMILES

CCN1CC2(CCC(OC)C34C2C(OC)C(O)(C13)C1(O)CC(OC)C2CC4(O)C1C2O)OC(=O)C1=CC=CC=C1N1C(=O)CC(C)C1=O

InChI Identifier

InChI=1S/C35H46N2O11/c1-6-36-16-31(48-29(41)18-9-7-8-10-20(18)37-23(38)13-17(2)28(37)40)12-11-22(46-4)34-26(31)27(47-5)35(44,30(34)36)33(43)15-21(45-3)19-14-32(34,42)25(33)24(19)39/h7-10,17,19,21-22,24-27,30,39,42-44H,6,11-16H2,1-5H3

InChI Key

QADRGGYHCBNTPY-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 elatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lappaconitine-type diterpenoid alkaloids. These are c18-bisnorditerpenoid alkaloids with a structure based on the heptacyclic lappaconitine skeleton. Lappaconitine similar to aconitane, with the difference that the former lacks a carbon atom at the 18-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Lappaconitine-type diterpenoid alkaloids

Alternative Parents

Substituents

Lappaconitine-type diterpenoid alkaloid
Acylaminobenzoic acid or derivatives
1-phenylpyrrolidine
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Piperidine
Pyrrolidone
2-pyrrolidone
Benzenoid
Carboxylic acid imide
Cyclic alcohol
Dicarboximide
Tertiary alcohol
Pyrrole
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
1,2-aminoalcohol
Lactam
Amino acid or derivatives
Secondary alcohol
Azacycle
Monocarboxylic acid or derivatives
Ether
Polyol
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Amine
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen 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	0.86	ALOGPS
logP	-1.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	8.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	175.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	167.2 m³·mol⁻¹	ChemAxon
Polarizability	68.21 Å³	ChemAxon
Number of Rings	8	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

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 11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (NP0252556)

MOL for NP0252556 (11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D MOL for NP0252556 (11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D SDF for NP0252556 (11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D-SDF for NP0252556 (11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

PDB for NP0252556 (11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D PDB for NP0252556 (11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

SMILES for NP0252556 (11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

INCHI for NP0252556 (11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

Structure for NP0252556 (11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D Structure for NP0252556 (11-ethyl-2,4,8,9-tetrahydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate)