NP-MRD: Showing NP-Card for Aflatoxin G2a (NP0085232)

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Record Information

Version

2.0

Created at

2022-04-29 05:48:40 UTC

Updated at

2022-04-29 05:48:41 UTC

NP-MRD ID

NP0085232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aflatoxin G2a

Description

Aflatoxin G2a belongs to the class of organic compounds known as difurocoumarolactones. These are polycyclic aromatic compounds containing a delta-valerolactone ring fused to the coumarin moiety of the difurocoumarin skeleton. Aflatoxin G2a is found in Aspergillus flavus. Aflatoxin G2a is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305152D          

 25 29  0  0  0  0            999 V2000
    7.7967    1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704    0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187   -0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260   -1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092   -1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346    1.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7734   -0.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    1.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -0.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 22  3  1  0  0  0  0
 22 15  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
M  END

     RDKit          3D

 39 43  0  0  0  0  0  0  0  0999 V2000
   -2.5551   -3.2881    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -1.9686    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -1.4583    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -2.2855    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580   -1.7662   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -0.4258   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.4057   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.6525   -0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    2.5201   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    3.7423   -1.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645    2.0761   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    0.7773   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -0.1181   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    0.2663    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    1.3030    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    2.5809   -0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551    3.0444   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    4.2743   -0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -0.1618   -0.7380 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4451    1.0078    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    0.3958    1.3141 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2988    0.6944    1.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.9668    1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -1.3243   -0.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6329   -2.3720   -0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -3.2846    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -3.8192   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -3.8584    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -3.3179    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.0989    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -0.4566   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637    1.3743    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327    1.0404   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -0.0976   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    1.4477   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    1.8077    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    0.8668    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421    1.4214    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323   -1.6302   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  6  7  1  0
  7 13  2  0
 13 12  1  0
 12 11  2  0
 11 17  1  0
 17 18  2  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
 13  3  1  0
 14 12  1  0
 25  5  1  0
  8  7  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 19 34  1  6
 20 35  1  0
 20 36  1  0
 21 37  1  1
 22 38  1  0
 24 39  1  6
 15 32  1  0
 15 33  1  0
 14 30  1  0
 14 31  1  0
M  END


  Mrv0541 05061305152D          

 25 29  0  0  0  0            999 V2000
    7.7967    1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704    0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187   -0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260   -1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092   -1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346    1.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7734   -0.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    1.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -0.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 22  3  1  0  0  0  0
 22 15  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C3CC(O)OC3O2)C2=C1C1=C(C(=O)OCC1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O8/c1-21-8-5-9-12(7-4-10(18)24-17(7)23-9)14-11(8)6-2-3-22-15(19)13(6)16(20)25-14/h5,7,10,17-18H,2-4H2,1H3

> <INCHI_KEY>
PHYKMMVEUJESOM-UHFFFAOYSA-N

> <FORMULA>
C17H14O8

> <MOLECULAR_WEIGHT>
346.2883

> <EXACT_MASS>
346.068867424

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.8267636112759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹³,¹⁸]icosa-1(12),2(9),10,13(18)-tetraene-17,19-dione

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.7633041546666667

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.379199341148489

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9451382081816506

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000001

> <JCHEM_REFRACTIVITY>
80.89500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹³,¹⁸]icosa-1(12),2(9),10,13(18)-tetraene-17,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.554   2.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.754   1.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.177   0.643   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.339  -1.477   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.487   3.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.532   0.296   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.074  -0.124   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.909   2.413   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.264   2.066   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.825  -1.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.109   0.886   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.465   0.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.732  -1.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.887  -0.051   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.155  -1.821   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.510  -2.168   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.015   0.994   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.708  -2.255   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      15.355  -3.348   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.711  -3.695   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.131   3.350   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      16.377  -0.884   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.750   2.347   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.625   0.332   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.088  -1.578   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2    3    6                                                       
CONECT    3    2   22                                                       
CONECT    4    7   10                                                       
CONECT    5    8    9                                                       
CONECT    6    2   11   13                                                  
CONECT    7    4   12   17                                                  
CONECT    8    5   11   21                                                  
CONECT    9    5   12   23                                                  
CONECT   10    4   18   24                                                  
CONECT   11    6    8   14                                                  
CONECT   12    7    9   14                                                  
CONECT   13    6   15   16                                                  
CONECT   14   11   12   25                                                  
CONECT   15   13   19   22                                                  
CONECT   16   13   20   25                                                  
CONECT   17    7   23   24                                                  
CONECT   18   10                                                            
CONECT   19   15                                                            
CONECT   20   16                                                            
CONECT   21    1    8                                                       
CONECT   22    3   15                                                       
CONECT   23    9   17                                                       
CONECT   24   10   17                                                       
CONECT   25   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Value	Source
Aflatoxin g(sub 2a)	HMDB

Chemical Formula

C₁₇H₁₄O₈

Average Mass

346.2883 Da

Monoisotopic Mass

346.06887 Da

IUPAC Name

5-hydroxy-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹³,¹⁸]icosa-1(12),2(9),10,13(18)-tetraene-17,19-dione

Traditional Name

5-hydroxy-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹³,¹⁸]icosa-1(12),2(9),10,13(18)-tetraene-17,19-dione

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C3CC(O)OC3O2)C2=C1C1=C(C(=O)OCC1)C(=O)O2

InChI Identifier

InChI=1S/C17H14O8/c1-21-8-5-9-12(7-4-10(18)24-17(7)23-9)14-11(8)6-2-3-22-15(19)13(6)16(20)25-14/h5,7,10,17-18H,2-4H2,1H3

InChI Key

PHYKMMVEUJESOM-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aspergillus flavus	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as difurocoumarolactones. These are polycyclic aromatic compounds containing a delta-valerolactone ring fused to the coumarin moiety of the difurocoumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Difurocoumarolactones

Alternative Parents

Substituents

Difurocoumarolactone
Difurocoumarin
Benzopyran
1-benzopyran
Coumaran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	0.85	ALOGPS
logP	0.76	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.52 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	80.9 m³·mol⁻¹	ChemAxon
Polarizability	32.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030476

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002345

KNApSAcK ID

Not Available

Chemspider ID

94821

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

105095

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Aflatoxin G2a (NP0085232)

MOL for NP0085232 (Aflatoxin G2a)

3D MOL for NP0085232 (Aflatoxin G2a)

3D SDF for NP0085232 (Aflatoxin G2a)

3D-SDF for NP0085232 (Aflatoxin G2a)

PDB for NP0085232 (Aflatoxin G2a)

3D PDB for NP0085232 (Aflatoxin G2a)

SMILES for NP0085232 (Aflatoxin G2a)

INCHI for NP0085232 (Aflatoxin G2a)

Structure for NP0085232 (Aflatoxin G2a)

3D Structure for NP0085232 (Aflatoxin G2a)