NP-MRD: Showing NP-Card for [4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid (NP0200400)

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Record Information

Version

1.0

Created at

2022-09-04 19:14:09 UTC

Updated at

2022-09-04 19:14:09 UTC

NP-MRD ID

NP0200400

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid

Description

2-[4-(10-{5-[Carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]Trideca-1(12),5,7,9(13),10-pentaen-7-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. [4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid is found in Xerocomus badius. 2-[4-(10-{5-[Carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]Trideca-1(12),5,7,9(13),10-pentaen-7-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161504072D          

 52 58  0  0  0  0            999 V2000
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 51 52  2  0  0  0  0
 46 52  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004161504072D          

 52 58  0  0  0  0            999 V2000
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130   -1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979   -2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624   -3.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5992    0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4197    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552    1.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9046   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -2.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -4.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -4.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023   -5.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -5.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  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
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
 24 43  1  0  0  0  0
 43 44  2  0  0  0  0
 12 44  1  0  0  0  0
 43 45  1  0  0  0  0
 14 45  2  0  0  0  0
 20 45  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 46 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200400

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C(=C1OC(=O)C(=C1O)C1=CC2=C3C(OC(=O)C2=O)=C(O)C=C(C2=C(O)C(OC2=O)=C(C(O)=O)C2=CC=C(O)C=C2)C3=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H18O16/c37-15-5-1-12(2-6-15)22(32(43)44)30-27(41)21(34(47)51-30)14-9-17-18(11-20(39)29-24(17)19(10-14)26(40)36(49)50-29)25-28(42)31(52-35(25)48)23(33(45)46)13-3-7-16(38)8-4-13/h1-11,37-39,41-42H,(H,43,44)(H,45,46)

> <INCHI_KEY>
DRKMVSXBACRYHE-UHFFFAOYSA-N

> <FORMULA>
C36H18O16

> <MOLECULAR_WEIGHT>
706.524

> <EXACT_MASS>
706.0594845

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
67.2365005354956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
4.033293618

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.783483742432779

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1785345644816436

> <JCHEM_PKA_STRONGEST_BASIC>
-4.802179485414759

> <JCHEM_POLAR_SURFACE_AREA>
271.71999999999997

> <JCHEM_REFRACTIVITY>
175.26569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       5.955 -13.198   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.050 -11.953   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.518 -12.114   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.676 -10.546   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.771  -9.300   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.231  -9.300   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.755  -7.835   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.291  -7.359   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.247  -7.835   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.712  -7.359   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.409  -2.454   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.729  -0.947   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.439  -3.598   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.971  -3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.876  -4.683   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.408  -4.522   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.250  -6.090   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.597  -2.030   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.692  -0.784   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.319   0.623   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.850   0.783   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.476   2.190   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.755  -0.462   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.129  -1.869   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.669  -4.932   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.163  -4.612   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.019  -5.642   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.208 -10.385   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.834  -8.978   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.366  -8.817   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.271 -10.063   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.802  -9.902   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.645 -11.470   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.113 -11.631   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   46                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   44                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   45                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   45                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   43                                                  
CONECT   25   24   26   41                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   40                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   33                                                       
CONECT   40   28   41                                                       
CONECT   41   40   25   42                                                  
CONECT   42   41                                                            
CONECT   43   24   44   45                                                  
CONECT   44   43   12                                                       
CONECT   45   43   14   20                                                  
CONECT   46    4   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   46                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
2-[4-(10-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0,]trideca-1(12),5,7,9(13),10-pentaen-7-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate	Generator
2-[4-(10-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaen-7-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate	Generator

Chemical Formula

C₃₆H₁₈O₁₆

Average Mass

706.5240 Da

Monoisotopic Mass

706.05948 Da

IUPAC Name

2-[4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

Traditional Name

[4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(=C1OC(=O)C(=C1O)C1=CC2=C3C(OC(=O)C2=O)=C(O)C=C(C2=C(O)C(OC2=O)=C(C(O)=O)C2=CC=C(O)C=C2)C3=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C36H18O16/c37-15-5-1-12(2-6-15)22(32(43)44)30-27(41)21(34(47)51-30)14-9-17-18(11-20(39)29-24(17)19(10-14)26(40)36(49)50-29)25-28(42)31(52-35(25)48)23(33(45)46)13-3-7-16(38)8-4-13/h1-11,37-39,41-42H,(H,43,44)(H,45,46)

InChI Key

DRKMVSXBACRYHE-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
Xerocomus badius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
2-naphthol
Benzopyran
Naphthalene
1-benzopyran
2-benzopyran
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
2-furanone
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Enol ester
Carboxylic acid ester
Ketone
Lactone
Enol
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Carbonyl group
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	2.85	ALOGPS
logP	4.03	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.18	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	271.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	175.27 m³·mol⁻¹	ChemAxon
Polarizability	67.24 Å³	ChemAxon
Number of Rings	7	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

76183433

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid (NP0200400)

MOL for NP0200400 ([4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D MOL for NP0200400 ([4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D SDF for NP0200400 ([4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D-SDF for NP0200400 ([4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

PDB for NP0200400 ([4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D PDB for NP0200400 ([4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

SMILES for NP0200400 ([4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

INCHI for NP0200400 ([4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

Structure for NP0200400 ([4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D Structure for NP0200400 ([4-(7-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-12-hydroxy-3,4-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)