NP-MRD: Showing NP-Card for {7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate (NP0325765)

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Record Information

Version

1.0

Created at

2022-09-12 06:46:08 UTC

Updated at

2022-09-12 06:46:09 UTC

NP-MRD ID

NP0325765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate

Description

{7-Ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecan-12-yl}methyl 3,4-dimethoxybenzoate belongs to the class of organic compounds known as danudatine-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the danudatine skeleton, which is a hexacyclic compound with an additional C-20-C7 bond in the atisine skeleton. {7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate is found in Aconitum variegatum. Based on a literature review very few articles have been published on {7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecan-12-yl}methyl 3,4-dimethoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122208462D          

 39 45  0  0  0  0            999 V2000
    5.6829    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401    0.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8481   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086   -2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381   -0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4448    0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3702   -0.0741    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
  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
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  3 12  1  0  0  0  0
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  5 15  1  0  0  0  0
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 28 37  1  0  0  0  0
 22 38  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122208462D          

 39 45  0  0  0  0            999 V2000
    5.6829    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0965   -1.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -2.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -0.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   -1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   -1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -1.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618    1.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -0.0741    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
  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 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
  5 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 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
 16 21  1  0  0  0  0
 11 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 28 37  1  0  0  0  0
 22 38  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(C)CCC(O)C34C5CC6CCC5(C(CC23)C14)C(O)C6(O)COC(=O)C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H43NO7/c1-5-32-15-28(2)10-9-24(33)31-22(28)14-19(25(31)32)29-11-8-18(13-23(29)31)30(36,27(29)35)16-39-26(34)17-6-7-20(37-3)21(12-17)38-4/h6-7,12,18-19,22-25,27,33,35-36H,5,8-11,13-16H2,1-4H3

> <INCHI_KEY>
UDPBCPHMMKEEBT-UHFFFAOYSA-N

> <FORMULA>
C31H43NO7

> <MOLECULAR_WEIGHT>
541.685

> <EXACT_MASS>
541.303952729

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.70705545257836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate

> <JCHEM_LOGP>
2.161044480666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.188153939878244

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.761896414426651

> <JCHEM_PKA_STRONGEST_BASIC>
9.892180854575367

> <JCHEM_POLAR_SURFACE_AREA>
108.69000000000001

> <JCHEM_REFRACTIVITY>
144.13879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      10.608   3.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.798   2.619   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      10.528   1.263   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      12.092   1.115   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.483  -0.432   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.919   0.124   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.229  -1.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.501  -3.227   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.917  -3.232   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.283  -4.635   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.847  -2.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.778  -0.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.166  -0.077   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.307  -1.074   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.991  -1.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.060  -1.277   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.896  -0.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.125  -2.133   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.780  -3.675   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.357  -3.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.234  -2.477   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.460  -2.822   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.647  -4.131   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.137  -2.033   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.159  -0.493   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.837   0.296   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.859   1.836   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.492  -0.455   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.470  -1.995   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.875  -2.746   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.197  -1.957   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.542  -2.707   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.564  -4.247   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.175  -0.417   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.497   0.372   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.475   1.912   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.830   0.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.254  -1.436   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.424  -0.138   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   15                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15   21                                             
CONECT   12   11    3   13                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    5   11                                                  
CONECT   16   13   17   21   38                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   11                                                  
CONECT   22   19   23   24   38                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   28                                                       
CONECT   38   22   16   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Value	Source
{7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2,.0,.0,.0,]nonadecan-12-yl}methyl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₁H₄₃NO₇

Average Mass

541.6850 Da

Monoisotopic Mass

541.30395 Da

IUPAC Name

{7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate

Traditional Name

{7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

CCN1CC2(C)CCC(O)C34C5CC6CCC5(C(CC23)C14)C(O)C6(O)COC(=O)C1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C31H43NO7/c1-5-32-15-28(2)10-9-24(33)31-22(28)14-19(25(31)32)29-11-8-18(13-23(29)31)30(36,27(29)35)16-39-26(34)17-6-7-20(37-3)21(12-17)38-4/h6-7,12,18-19,22-25,27,33,35-36H,5,8-11,13-16H2,1-4H3

InChI Key

UDPBCPHMMKEEBT-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
Aconitum variegatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as danudatine-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the danudatine skeleton, which is a hexacyclic compound with an additional C-20-C7 bond in the atisine skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Danudatine-type diterpenoid alkaloids

Alternative Parents

Substituents

Danudatine-type diterpenoid alkaloid
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Dimethoxybenzene
O-dimethoxybenzene
Benzoic acid or derivatives
Alkaloid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Azepane
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Piperidine
Tertiary alcohol
Cyclic alcohol
Tertiary amine
Amino acid or derivatives
Secondary alcohol
Tertiary aliphatic amine
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Alcohol
Amine
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
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	2.16	ChemAxon
pKa (Strongest Acidic)	12.76	ChemAxon
pKa (Strongest Basic)	9.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.14 m³·mol⁻¹	ChemAxon
Polarizability	60.71 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73804019

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate (NP0325765)

MOL for NP0325765 ({7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate)

3D MOL for NP0325765 ({7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate)

3D SDF for NP0325765 ({7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate)

3D-SDF for NP0325765 ({7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate)

PDB for NP0325765 ({7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate)

3D PDB for NP0325765 ({7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate)

SMILES for NP0325765 ({7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate)

INCHI for NP0325765 ({7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate)

Structure for NP0325765 ({7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate)

3D Structure for NP0325765 ({7-ethyl-2,11,12-trihydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecan-12-yl}methyl 3,4-dimethoxybenzoate)