NP-MRD: Showing NP-Card for [4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid (NP0190253)

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Record Information

Version

1.0

Created at

2022-09-04 06:53:36 UTC

Updated at

2022-09-04 06:53:36 UTC

NP-MRD ID

NP0190253

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid

Description

2-[4-(3-{5-[Carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]Undeca-2,10-dien-11-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. [4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid is found in Chalciporus piperatus. 2-[4-(3-{5-[Carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]Undeca-2,10-dien-11-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


  Mrv1533004241518292D          

 50 56  0  0  0  0            999 V2000
    6.4982    1.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654    0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075   -0.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -0.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -1.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809    2.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    1.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1914   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1811    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7520   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0054    2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 37 39  1  0  0  0  0
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 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 26 42  1  0  0  0  0
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  4 44  1  0  0  0  0
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 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 44 50  1  0  0  0  0
M  END

     RDKit          3D

 72 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241518292D          

 50 56  0  0  0  0            999 V2000
    6.4982    1.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6196    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    1.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    0.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   -0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    2.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216    4.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    4.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    3.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    3.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    4.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    5.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875    2.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    1.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    3.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    4.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    3.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    2.3336    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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 12 25  1  0  0  0  0
 18 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  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
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  2  0  0  0  0
  4 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 44 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C(=C1OC(=O)C(=C1O)C1=CC2C3CC(=O)C1C3(O)C(=O)C=C2C1=C(O)C(OC1=O)=C(C(O)=O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H22O15/c36-14-5-1-12(2-6-14)22(31(42)43)29-27(40)24(33(46)49-29)17-10-21(39)35(48)19-11-20(38)26(35)18(9-16(17)19)25-28(41)30(50-34(25)47)23(32(44)45)13-3-7-15(37)8-4-13/h1-10,16,19,26,36-37,40-41,48H,11H2,(H,42,43)(H,44,45)

> <INCHI_KEY>
JEGJGBXUGRKIAV-UHFFFAOYSA-N

> <FORMULA>
C35H22O15

> <MOLECULAR_WEIGHT>
682.546

> <EXACT_MASS>
682.095870008

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
64.81387976121634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
0.777902367666667

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.084297637051879

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4820659734603345

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9585049083686163

> <JCHEM_POLAR_SURFACE_AREA>
262.48999999999995

> <JCHEM_REFRACTIVITY>
170.23629999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0      12.130   2.166   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.949   1.178   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.214  -0.339   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.439   1.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.801   0.956   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.682  -0.579   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.185  -0.941   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.746  -2.502   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.379   0.371   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.377   1.543   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.303   2.607   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.843   0.489   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.436   2.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.969   2.500   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.898   3.757   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.157   1.215   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.175   2.237   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.787  -0.526   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.357  -0.832   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.242   0.757   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.367   0.586   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.205   1.327   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.048   1.387   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.603  -0.167   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.270  -0.907   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.914   2.660   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.393   4.110   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.214   5.326   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.610   5.053   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.684   6.667   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.947   7.690   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.706   9.211   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.385   7.139   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.205   7.321   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.962   6.412   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.553   7.035   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.388   8.566   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.020   9.188   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.632   9.474   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.040   8.852   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.883   4.187   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.453   2.708   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.075   3.240   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.070   3.302   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.596   3.747   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.244   5.246   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.367   6.301   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.964   7.720   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.841   5.855   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.193   4.356   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   44                                                  
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   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16   23                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   12   18                                                  
CONECT   26   23   27   42                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   41                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   29   42                                                       
CONECT   42   41   26   43                                                  
CONECT   43   42                                                            
CONECT   44    4   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   44                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Value	Source
2-[4-(3-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0,]undeca-2,10-dien-11-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate	Generator
2-[4-(3-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-11-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate	Generator

Chemical Formula

C₃₅H₂₂O₁₅

Average Mass

682.5460 Da

Monoisotopic Mass

682.09587 Da

IUPAC Name

2-[4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

Traditional Name

[4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-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=CC2C3CC(=O)C1C3(O)C(=O)C=C2C1=C(O)C(OC1=O)=C(C(O)=O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C35H22O15/c36-14-5-1-12(2-6-14)22(31(42)43)29-27(40)24(33(46)49-29)17-10-21(39)35(48)19-11-20(38)26(35)18(9-16(17)19)25-28(41)30(50-34(25)47)23(32(44)45)13-3-7-15(37)8-4-13/h1-10,16,19,26,36-37,40-41,48H,11H2,(H,42,43)(H,44,45)

InChI Key

JEGJGBXUGRKIAV-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
Chalciporus piperatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Tetracarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Cyclohexenone
Monocyclic benzene moiety
2-furanone
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Dihydrofuran
Enol ester
Carboxylic acid ester
Lactone
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Enol
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	1.64	ALOGPS
logP	0.78	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	262.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	170.24 m³·mol⁻¹	ChemAxon
Polarizability	64.81 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid (NP0190253)

MOL for NP0190253 ([4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D MOL for NP0190253 ([4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D SDF for NP0190253 ([4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D-SDF for NP0190253 ([4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

PDB for NP0190253 ([4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D PDB for NP0190253 ([4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

SMILES for NP0190253 ([4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

INCHI for NP0190253 ([4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

Structure for NP0190253 ([4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)

3D Structure for NP0190253 ([4-(11-{5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl}-8-hydroxy-5,9-dioxotricyclo[5.4.0.0⁴,⁸]undeca-2,10-dien-3-yl)-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid)