NP-MRD: Showing NP-Card for {8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate (NP0330613)

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Record Information

Version

1.0

Created at

2022-09-12 16:07:55 UTC

Updated at

2022-09-12 16:07:55 UTC

NP-MRD ID

NP0330613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate

Description

{8,9-Dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl}methyl 2-aminobenzoate 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-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate is found in Delphinium potaninii. {8,9-Dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl}methyl 2-aminobenzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514462D          

 40 46  0  0  0  0            999 V2000
    5.8793    2.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9767    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2701    3.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491    0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.0730    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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  3  4  1  0  0  0  0
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  3 11  1  0  0  0  0
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  7 13  1  0  0  0  0
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 14 38  1  0  0  0  0
 18 38  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004171514462D          

 40 46  0  0  0  0            999 V2000
    5.8793    2.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586    2.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2982    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -0.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -2.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -2.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -1.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -0.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    3.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    3.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -0.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -1.2170    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
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 14 38  1  0  0  0  0
 18 38  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C2CC3C1C(O)(CC2OC)C1(O)C(OC)C2C33C1NCC2(COC(=O)C1=CC=CC=C1N)CCC3OC

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N2O8/c1-36-19-12-28(34)21-17(11-16(19)22(21)38-3)29-20(37-2)9-10-27(14-40-25(33)15-7-5-6-8-18(15)31)13-32-26(29)30(28,35)24(39-4)23(27)29/h5-8,16-17,19-24,26,32,34-35H,9-14,31H2,1-4H3

> <INCHI_KEY>
FQLGRUIOHPVKHY-UHFFFAOYSA-N

> <FORMULA>
C30H42N2O8

> <MOLECULAR_WEIGHT>
558.672

> <EXACT_MASS>
558.29411632

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.577229303800664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.14150787966666503

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.99527966533173

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.217518227137349

> <JCHEM_PKA_STRONGEST_BASIC>
9.325495739090606

> <JCHEM_POLAR_SURFACE_AREA>
141.73

> <JCHEM_REFRACTIVITY>
144.7941

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.975   5.535   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.189   4.132   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.624   3.706   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.423   4.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.869   4.366   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.104   5.983   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.052   2.871   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.303   1.578   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.492   0.308   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.946  -0.434   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.192   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.649   0.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.183   1.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.645   2.606   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.918   1.031   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.884  -0.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.390   0.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.985   1.881   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.557   1.169   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.397  -0.188   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.668  -1.545   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.871  -1.592   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.479  -2.854   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.750  -4.211   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.560  -5.520   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.100  -5.473   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.828  -4.116   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.018  -2.807   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -3.747  -1.450   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.365   3.341   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       1.449   4.628   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.007   4.453   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.101   4.766   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.106   6.393   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.199   4.135   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.649   5.801   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.633   7.423   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.344   2.480   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.236  -0.724   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.406  -2.272   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   33                                             
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   32   38                                             
CONECT   15   14   16   39                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   30   38                                             
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                                                            
CONECT   30   18   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   14   33                                                  
CONECT   33   32    5   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   14   18                                                  
CONECT   39   15   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Value	Source
{8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl}methyl 2-aminobenzoic acid	Generator
{8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoic acid	Generator

Chemical Formula

C₃₀H₄₂N₂O₈

Average Mass

558.6720 Da

Monoisotopic Mass

558.29412 Da

IUPAC Name

{8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate

Traditional Name

{8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate

CAS Registry Number

Not Available

SMILES

COC1C2CC3C1C(O)(CC2OC)C1(O)C(OC)C2C33C1NCC2(COC(=O)C1=CC=CC=C1N)CCC3OC

InChI Identifier

InChI=1S/C30H42N2O8/c1-36-19-12-28(34)21-17(11-16(19)22(21)38-3)29-20(37-2)9-10-27(14-40-25(33)15-7-5-6-8-18(15)31)13-32-26(29)30(28,35)24(39-4)23(27)29/h5-8,16-17,19-24,26,32,34-35H,9-14,31H2,1-4H3

InChI Key

FQLGRUIOHPVKHY-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 potaninii	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
Aminobenzoic acid or derivatives
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Aniline or substituted anilines
Azepane
Monocyclic benzene moiety
Piperidine
Benzenoid
Cyclic alcohol
Tertiary alcohol
Vinylogous amide
1,2-diol
Amino acid or derivatives
Carboxylic acid ester
1,2-aminoalcohol
Secondary amine
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Dialkyl ether
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Amine
Organooxygen compound
Organonitrogen compound
Primary amine
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.54	ALOGPS
logP	0.14	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	9.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.73 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.79 m³·mol⁻¹	ChemAxon
Polarizability	60.58 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

85400144

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-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate (NP0330613)

MOL for NP0330613 ({8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate)

3D MOL for NP0330613 ({8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate)

3D SDF for NP0330613 ({8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate)

3D-SDF for NP0330613 ({8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate)

PDB for NP0330613 ({8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate)

3D PDB for NP0330613 ({8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate)

SMILES for NP0330613 ({8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate)

INCHI for NP0330613 ({8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate)

Structure for NP0330613 ({8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate)

3D Structure for NP0330613 ({8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-aminobenzoate)