NP-MRD: Showing NP-Card for (4r,5r,6s,7s,8r,18s)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0160232)

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Record Information

Version

2.0

Created at

2022-09-02 18:08:23 UTC

Updated at

2022-09-02 18:08:23 UTC

NP-MRD ID

NP0160232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,5r,6s,7s,8r,18s)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

Description

N-Deethylaconitine 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. (4r,5r,6s,7s,8r,18s)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate is found in Aconitum napellus. Based on a literature review very few articles have been published on N-Deethylaconitine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220082D          

 44 50  0  0  1  0            999 V2000
   -0.1287   -3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -3.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637   -2.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    0.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0234   -0.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1623    0.3105    0.0000 O   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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M  END

     RDKit          3D

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M  END


  Mrv1652309022220082D          

 44 50  0  0  1  0            999 V2000
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    1.8678   -0.6751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0234   -0.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -0.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -1.9394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4154   -2.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -1.1497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9892   -1.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340   -0.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -0.4739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0823    0.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -0.5533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7903    0.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    1.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385   -1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -2.1596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1351   -3.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397   -3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614   -3.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928   -4.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -5.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -5.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -6.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -5.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -4.5914    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  4 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC12CNC3C4[C@@H](OC)C1C3(C1C[C@@]3(O)[C@H](OC(=O)C5=CC=CC=C5)C1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)C(CC2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H43NO11/c1-15(34)44-32-20-17(12-30(38,27(42-5)25(32)36)26(20)43-28(37)16-9-7-6-8-10-16)31-19(40-3)11-18(35)29(14-39-2)13-33-24(31)21(32)22(41-4)23(29)31/h6-10,17-27,33,35-36,38H,11-14H2,1-5H3/t17?,18?,19?,20?,21?,22-,23?,24?,25+,26-,27+,29?,30-,31?,32-/m1/s1

> <INCHI_KEY>
GYVGYFIPTOWNRV-FYJPCIAISA-N

> <FORMULA>
C32H43NO11

> <MOLECULAR_WEIGHT>
617.692

> <EXACT_MASS>
617.283611209

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.791075714376525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-1.2830762789999983

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.231155542410114

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.533958090815556

> <JCHEM_PKA_STRONGEST_BASIC>
9.44110206491316

> <JCHEM_POLAR_SURFACE_AREA>
162.24

> <JCHEM_REFRACTIVITY>
151.76139999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.240  -6.255   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.296  -6.144   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.986  -4.722   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.666  -3.084   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.515  -1.300   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.088   0.253   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.045  -0.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.250  -0.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.487  -1.260   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.910  -0.213   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.952   1.677   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.304  -3.069   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.201  -2.368   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.561  -1.519   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.170   0.580   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.746   1.715   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.906  -2.649   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.558  -1.582   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.005  -0.705   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.684  -3.401   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.992  -4.611   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.755  -3.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.109  -4.510   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.518  -2.146   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.180  -1.983   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.010  -0.634   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.525  -0.885   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.487   0.440   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.915  -1.033   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.075   0.685   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.268   2.051   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.728   2.035   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.024   3.393   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.792  -2.556   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.823  -4.031   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.719  -5.697   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.661  -7.035   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.195  -6.898   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.013  -8.433   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.900  -9.692   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.252 -11.089   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.718 -11.227   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.832  -9.968   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.479  -8.571   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12   18                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9    4   13                                                  
CONECT   13   12    7   14   20                                             
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17    4   19                                                  
CONECT   19   18                                                            
CONECT   20   13   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   35                                             
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    8   30   34                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   20   35                                                  
CONECT   35   34   22   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₃NO₁₁

Average Mass

617.6920 Da

Monoisotopic Mass

617.28361 Da

IUPAC Name

(4R,5R,6S,7S,8R,18S)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

Traditional Name

(4R,5R,6S,7S,8R,18S)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

COCC12CNC3C4[C@@H](OC)C1C3(C1C[C@@]3(O)[C@H](OC(=O)C5=CC=CC=C5)C1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)C(CC2O)OC

InChI Identifier

InChI=1S/C32H43NO11/c1-15(34)44-32-20-17(12-30(38,27(42-5)25(32)36)26(20)43-28(37)16-9-7-6-8-10-16)31-19(40-3)11-18(35)29(14-39-2)13-33-24(31)21(32)22(41-4)23(29)31/h6-10,17-27,33,35-36,38H,11-14H2,1-5H3/t17?,18?,19?,20?,21?,22-,23?,24?,25+,26-,27+,29?,30-,31?,32-/m1/s1

InChI Key

GYVGYFIPTOWNRV-FYJPCIAISA-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 napellus	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
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Benzoyl
Azepane
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Ether
Secondary aliphatic amine
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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	0.89	ALOGPS
logP	-1.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.53	ChemAxon
pKa (Strongest Basic)	9.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.24 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	151.76 m³·mol⁻¹	ChemAxon
Polarizability	63.79 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

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

138756673

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (4r,5r,6s,7s,8r,18s)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0160232)

MOL for NP0160232 ((4r,5r,6s,7s,8r,18s)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D MOL for NP0160232 ((4r,5r,6s,7s,8r,18s)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D SDF for NP0160232 ((4r,5r,6s,7s,8r,18s)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D-SDF for NP0160232 ((4r,5r,6s,7s,8r,18s)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

PDB for NP0160232 ((4r,5r,6s,7s,8r,18s)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D PDB for NP0160232 ((4r,5r,6s,7s,8r,18s)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

SMILES for NP0160232 ((4r,5r,6s,7s,8r,18s)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

INCHI for NP0160232 ((4r,5r,6s,7s,8r,18s)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

Structure for NP0160232 ((4r,5r,6s,7s,8r,18s)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D Structure for NP0160232 ((4r,5r,6s,7s,8r,18s)-8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)