NP-MRD: Showing NP-Card for 3-(acetyloxy)-2-hydroxy-n-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboximidic acid (NP0327462)

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Record Information

Version

1.0

Created at

2022-09-12 10:03:45 UTC

Updated at

2022-09-12 10:03:45 UTC

NP-MRD ID

NP0327462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(acetyloxy)-2-hydroxy-n-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboximidic acid

Description

3-(Acetyloxy)-2-hydroxy-N-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]Dodeca-1(12),8,10-triene-4-carboximidic acid belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton. 3-(acetyloxy)-2-hydroxy-n-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboximidic acid is found in Aglaia elliptica. Based on a literature review very few articles have been published on 3-(acetyloxy)-2-hydroxy-N-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]Dodeca-1(12),8,10-triene-4-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122212032D          

 43 47  0  0  0  0            999 V2000
    3.4353    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291    2.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -0.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -0.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8637   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -2.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0645   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0392    1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122212032D          

 43 47  0  0  0  0            999 V2000
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    3.0645   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -2.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -2.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -2.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -3.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266   -1.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -2.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -2.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -2.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -2.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713    0.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554    0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    1.4640    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  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
 15 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 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
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C12OC3=CC(OC)=CC(OC)=C3C1(O)C(OC(C)=O)C(C2C1=CC=CC=C1)C(O)=NCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C33H37NO9/c1-20(36)42-30-27(31(37)34-16-8-9-17-35)28(21-10-6-5-7-11-21)33(22-12-14-23(39-2)15-13-22)32(30,38)29-25(41-4)18-24(40-3)19-26(29)43-33/h5-7,10-15,18-19,27-28,30,35,38H,8-9,16-17H2,1-4H3,(H,34,37)

> <INCHI_KEY>
DGATUVHVVGFTOX-UHFFFAOYSA-N

> <FORMULA>
C33H37NO9

> <MOLECULAR_WEIGHT>
591.657

> <EXACT_MASS>
591.246831775

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
62.954497858541416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-2-hydroxy-N-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboximidic acid

> <JCHEM_LOGP>
2.1293244871547823

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.631295910645386

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.013749548372637

> <JCHEM_PKA_STRONGEST_BASIC>
5.64856969321262

> <JCHEM_POLAR_SURFACE_AREA>
136.27

> <JCHEM_REFRACTIVITY>
156.8402999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-2-hydroxy-N-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboximidic acid

> <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       6.413   5.865   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.094   5.069   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.125   3.529   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.473   2.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.504   1.246   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.185   0.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.216  -1.090   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.444  -0.161   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.707  -1.041   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.207  -0.691   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.260  -1.815   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.759  -1.465   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.812  -2.589   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.813  -3.289   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.313  -3.639   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.866  -5.112   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.919  -6.236   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.260  -2.515   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.720  -2.545   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.225  -4.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.493  -3.475   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.523  -5.014   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.205  -5.811   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.856  -5.067   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.235  -7.350   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.229  -2.594   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.774  -3.099   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.610  -2.091   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       1.484  -4.611   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.029  -5.116   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.136  -4.108   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.591  -4.613   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.755  -3.605   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.210  -4.110   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.676  -1.121   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.746   0.107   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.218  -0.084   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.289   1.144   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.887   2.563   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.415   2.754   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.345   1.526   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.837   1.193   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.806   2.733   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8   19   35                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15    9   19                                                  
CONECT   19   18    7   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   26    7   36                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42    6   43                                                       
CONECT   43   42    3                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-2-hydroxy-N-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0,]dodeca-1(12),8,10-triene-4-carboximidate	Generator

Chemical Formula

C₃₃H₃₇NO₉

Average Mass

591.6570 Da

Monoisotopic Mass

591.24683 Da

IUPAC Name

3-(acetyloxy)-2-hydroxy-N-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboximidic acid

Traditional Name

3-(acetyloxy)-2-hydroxy-N-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboximidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C12OC3=CC(OC)=CC(OC)=C3C1(O)C(OC(C)=O)C(C2C1=CC=CC=C1)C(O)=NCCCCO

InChI Identifier

InChI=1S/C33H37NO9/c1-20(36)42-30-27(31(37)34-16-8-9-17-35)28(21-10-6-5-7-11-21)33(22-12-14-23(39-2)15-13-22)32(30,38)29-25(41-4)18-24(40-3)19-26(29)43-33/h5-7,10-15,18-19,27-28,30,35,38H,8-9,16-17H2,1-4H3,(H,34,37)

InChI Key

DGATUVHVVGFTOX-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
Aglaia elliptica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Flavaglines

Direct Parent

Flavaglines

Alternative Parents

Substituents

Flavagline skeleton
Stilbene
Coumaran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Ether
Alkanolamine
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Primary alcohol
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	2.13	ChemAxon
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	5.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.27 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	156.84 m³·mol⁻¹	ChemAxon
Polarizability	62.95 Å³	ChemAxon
Number of Rings	5	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

85056956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(acetyloxy)-2-hydroxy-n-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboximidic acid (NP0327462)

MOL for NP0327462 (3-(acetyloxy)-2-hydroxy-n-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboximidic acid)

3D MOL for NP0327462 (3-(acetyloxy)-2-hydroxy-n-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboximidic acid)

3D SDF for NP0327462 (3-(acetyloxy)-2-hydroxy-n-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboximidic acid)

3D-SDF for NP0327462 (3-(acetyloxy)-2-hydroxy-n-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboximidic acid)

PDB for NP0327462 (3-(acetyloxy)-2-hydroxy-n-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboximidic acid)

3D PDB for NP0327462 (3-(acetyloxy)-2-hydroxy-n-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboximidic acid)

SMILES for NP0327462 (3-(acetyloxy)-2-hydroxy-n-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboximidic acid)

INCHI for NP0327462 (3-(acetyloxy)-2-hydroxy-n-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboximidic acid)

Structure for NP0327462 (3-(acetyloxy)-2-hydroxy-n-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboximidic acid)

3D Structure for NP0327462 (3-(acetyloxy)-2-hydroxy-n-(4-hydroxybutyl)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboximidic acid)