NP-MRD: Showing NP-Card for abacopterin A (NP0031884)

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Record Information

Version

2.0

Created at

2021-06-19 22:50:12 UTC

Updated at

2021-06-30 00:00:45 UTC

NP-MRD ID

NP0031884

Secondary Accession Numbers

None

Natural Product Identification

Common Name

abacopterin A

Provided By

JEOL Database JEOL Logo

Description

Abacopterin A belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Abacopterin A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. abacopterin A is found in Abacopteris penangiana and Pronephrium penangianum. abacopterin A was first documented in 2011 (PMID: 21963953). Based on a literature review a small amount of articles have been published on abacopterin A (PMID: 29083914).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100503D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202100503D          

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M  END
> <DATABASE_ID>
NP0031884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C3C(O[C@]([H])(C4=C([H])C([H])=C(OC([H])([H])[H])C([H])=C4[H])C([H])([H])[C@]3([H])O[C@@]3([H])[C@@]([H])(O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])O[H])O2)=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O10/c1-11-20(28)12(2)24-19-17(9-16(33-23(11)19)14-5-7-15(31-4)8-6-14)34-25-22(30)21(29)18(10-32-13(3)27)35-26(25)36-24/h5-8,16-18,21-22,25-26,28-30H,9-10H2,1-4H3/t16-,17-,18+,21+,22-,25+,26-/m0/s1

> <INCHI_KEY>
IFELYQDGJJZHIW-KPBPQVAGSA-N

> <FORMULA>
C26H30O10

> <MOLECULAR_WEIGHT>
502.516

> <EXACT_MASS>
502.183897166

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
53.2388619867138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,5R,6S,7S,8R,10S,12S)-6,7,16-trihydroxy-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(18),14,16-trien-5-yl]methyl acetate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.377468594999999

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.714116314009516

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.073141422714603

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649342464105172

> <JCHEM_POLAR_SURFACE_AREA>
133.14000000000001

> <JCHEM_REFRACTIVITY>
124.47970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,5R,6S,7S,8R,10S,12S)-6,7,16-trihydroxy-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(18),14,16-trien-5-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
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  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.676  -5.303  -7.058  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.354  -4.782  -7.009  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.932  -4.281  -5.808  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.624  -3.794  -5.806  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.064  -3.252  -4.646  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.808  -3.192  -3.460  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.201  -2.579  -2.211  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.688  -1.155  -2.016  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.031  -0.534  -0.820  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.797   0.571  -0.429  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.129   1.574   0.354  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.246   1.089   1.766  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.299   0.121   1.662  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.800  -1.148   1.512  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.001  -2.060   2.559  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.687  -1.636   3.831  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.609  -3.392   2.367  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.853  -4.264   3.396  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.021  -3.820   1.166  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.395  -5.253   0.962  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.117  -2.884   0.123  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.217  -1.531   0.297  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.582  -3.368  -1.076  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.751   2.178   2.550  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.220   3.218   2.748  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.366   4.269   3.703  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.765   3.684   4.960  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.241   3.375   5.820  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.322   2.770   7.069  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.433   3.551   5.614  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.572   3.840   1.393  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.555   4.866   1.526  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.106   2.749   0.465  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.345   3.323  -0.833  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.124  -3.677  -3.471  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.682  -4.220  -4.635  0.00  0.00           C+0
HETATM   37  H   UNK     0       3.792  -6.152  -6.376  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.416  -4.523  -6.849  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.854  -5.666  -8.075  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.034  -3.838  -6.718  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.958  -2.882  -4.680  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.894  -2.616  -2.302  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.773  -1.146  -1.839  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.522  -0.536  -2.908  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.014  -0.175  -1.154  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.763   1.900  -0.198  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.619   0.656   2.288  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.765  -1.802   3.745  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.510  -0.578   4.051  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.309  -2.192   4.694  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.737  -5.177   3.090  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.921  -5.630   1.845  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.485  -5.874   0.771  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.091  -5.373   0.125  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.111   2.776   3.211  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.279   4.694   3.272  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.329   5.097   3.884  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.493   2.546   7.763  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.002   3.478   7.550  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.841   1.839   6.828  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.315   4.298   0.939  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.856   5.057   0.614  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.086   2.402   0.816  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.606   2.573  -1.403  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.727  -3.640  -2.565  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.702  -4.584  -4.587  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    4   36    2                                                  
CONECT    4    5    3   40                                                  
CONECT    5    6    4   41                                                  
CONECT    6    7    5   35                                                  
CONECT    7    8   23    6   42                                             
CONECT    8    9    7   43   44                                             
CONECT    9   22    8   10   45                                             
CONECT   10    9   11                                                       
CONECT   11   12   33   10   46                                             
CONECT   12   24   11   13   47                                             
CONECT   13   12   14                                                       
CONECT   14   22   13   15                                                  
CONECT   15   16   17   14                                                  
CONECT   16   15   48   49   50                                             
CONECT   17   19   18   15                                                  
CONECT   18   17   51                                                       
CONECT   19   21   17   20                                                  
CONECT   20   19   52   53   54                                             
CONECT   21   19   22   23                                                  
CONECT   22   14   21    9                                                  
CONECT   23   21    7                                                       
CONECT   24   25   12                                                       
CONECT   25   31   24   26   55                                             
CONECT   26   25   27   56   57                                             
CONECT   27   28   26                                                       
CONECT   28   30   27   29                                                  
CONECT   29   28   58   59   60                                             
CONECT   30   28                                                            
CONECT   31   25   33   32   61                                             
CONECT   32   31   62                                                       
CONECT   33   11   31   34   63                                             
CONECT   34   33   64                                                       
CONECT   35   36    6   65                                                  
CONECT   36    3   35   66                                                  
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

RDKit          3D

66 70  0  0  0  0  0  0  0  0999 V2000
    3.6760   -5.3028   -7.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0864    2.4018    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    2.5730   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -3.6396   -2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -4.5840   -4.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 22  2  0
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 19 17  1  0
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  7  6  1  0
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  6  5  2  0
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  4  3  2  0
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 35  6  1  0
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  3  2  1  0
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  2  1  1  0
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 29 60  1  0
 26 56  1  0
 26 57  1  0
 32 62  1  0
 31 61  1  6
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 25 55  1  1
 11 46  1  6
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 18 51  1  0
 16 48  1  0
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 16 50  1  0
  5 41  1  0
  4 40  1  0
 36 66  1  0
 35 65  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₁₀

Average Mass

502.5160 Da

Monoisotopic Mass

502.18390 Da

IUPAC Name

[(3S,5R,6S,7S,8R,10S,12S)-6,7,16-trihydroxy-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(18),14,16-trien-5-yl]methyl acetate

Traditional Name

[(3S,5R,6S,7S,8R,10S,12S)-6,7,16-trihydroxy-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(18),14,16-trien-5-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C2=C3C(O[C@]([H])(C4=C([H])C([H])=C(OC([H])([H])[H])C([H])=C4[H])C([H])([H])[C@]3([H])O[C@@]3([H])[C@@]([H])(O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])O[H])O2)=C1C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H30O10/c1-11-20(28)12(2)24-19-17(9-16(33-23(11)19)14-5-7-15(31-4)8-6-14)34-25-22(30)21(29)18(10-32-13(3)27)35-26(25)36-24/h5-8,16-18,21-22,25-26,28-30H,9-10H2,1-4H3/t16-,17-,18+,21+,22-,25+,26-/m0/s1

InChI Key

IFELYQDGJJZHIW-KPBPQVAGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abacopteris penangiana	JEOL database	Zhao, Z., et al, J. Nat. Prod. 69, 265 (2006)
Menisciopsis penangiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

4'-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
7-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Chromane
Benzopyran
1-benzopyran
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Secondary alcohol
1,2-diol
Carboxylic acid ester
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Ether
Carbonyl group
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotetracyclic compound (CHEBI:65354 )
polycyclic ether (CHEBI:65354 )
carbohydrate derivative (CHEBI:65354 )

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	1.47	ALOGPS
logP	2.38	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	10.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.48 m³·mol⁻¹	ChemAxon
Polarizability	53.24 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041300

Chemspider ID

9887806

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

65354

Good Scents ID

Not Available

References

General References

Lei YF, Chen JL, Wei H, Xiong CM, Zhang YH, Ruan JL: Hypolipidemic and anti-inflammatory properties of Abacopterin A from Abacopteris penangiana in high-fat diet-induced hyperlipidemia mice. Food Chem Toxicol. 2011 Dec;49(12):3206-10. doi: 10.1016/j.fct.2011.08.027. Epub 2011 Sep 19. [PubMed:21963953 ]
Gharpure SJ, Anuradha D: Synthesis of Benzo[1,4]heterocycles using Palladium Catalyzed Heck Reaction to Vinylogous Carbonates/Carbamates: Unexpected Formation of Indoles via Carbopalladation Intercepted by Nucleopalladation. Org Lett. 2017 Nov 17;19(22):6136-6139. doi: 10.1021/acs.orglett.7b03016. Epub 2017 Oct 30. [PubMed:29083914 ]
Zhao, Z., et al. (2006). Zhao, Z., et al, J. Nat. Prod. 69, 265 (2006). J. Nat. Prod..

Showing NP-Card for abacopterin A (NP0031884)

MOL for NP0031884 (abacopterin A)

3D MOL for NP0031884 (abacopterin A)

3D SDF for NP0031884 (abacopterin A)

3D-SDF for NP0031884 (abacopterin A)

PDB for NP0031884 (abacopterin A)

3D PDB for NP0031884 (abacopterin A)

SMILES for NP0031884 (abacopterin A)

INCHI for NP0031884 (abacopterin A)

Structure for NP0031884 (abacopterin A)

3D Structure for NP0031884 (abacopterin A)