NP-MRD: Showing NP-Card for 4,4'-dimethoxyvulpinic acid (NP0004672)

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Record Information

Version

2.0

Created at

2020-12-09 02:06:03 UTC

Updated at

2021-07-15 16:49:49 UTC

NP-MRD ID

NP0004672

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4'-dimethoxyvulpinic acid

Provided By

NPAtlas

Description

Methyl 2-[(2E)-3-hydroxy-4-(4-methoxyphenyl)-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-methoxyphenyl)acetate belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 4,4'-dimethoxyvulpinic acid is found in Scleroderma citrinum. 4,4'-dimethoxyvulpinic acid was first documented in 2003 (PMID: 12865983). Based on a literature review very few articles have been published on methyl 2-[(2E)-3-hydroxy-4-(4-methoxyphenyl)-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-methoxyphenyl)acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118083D          

 46 48  0  0  0  0            999 V2000
    0.5008   -4.6597   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -3.2580   -0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -2.4729   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -3.1531   -0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -1.0484    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -0.2595    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    1.1492    0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    1.6321    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    2.8728    0.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    0.5427    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999    0.6186    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -0.2198    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -0.1662    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224    0.7165    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1076    0.7391    0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8676    1.6395   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    1.5392   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308    1.5027   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.5725    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -1.8577    0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -0.4143    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -0.9936    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -0.3958    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    0.7406    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511    1.2663    0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409    2.4218   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    1.3013   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    0.7104   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -4.9099   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5408   -5.0364   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -0.9246    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1042   -1.9552   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -1.8813    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675   -0.8624    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    2.4604   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703    2.4958   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242    3.3704    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    2.1958   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    1.1881   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.5008   -4.6597   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -3.2580   -0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -2.4729   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -3.1531   -0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -1.0484    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -0.2595    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0177   -0.9936    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -0.3958    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8511    1.2663    0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409    2.4218   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    1.3013   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    0.7104   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -4.9099   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5408   -5.0364   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4831   -0.8560    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3932    2.6316   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8718    1.7414    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9496    1.1689   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5332    2.2330   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0
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  7  8  1  0
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M  END


  Mrv1652306242118083D          

 46 48  0  0  0  0            999 V2000
    0.5008   -4.6597   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -3.2580   -0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -2.4729   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004672

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)O\C1=C(\C(=O)OC([H])([H])[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O7/c1-25-14-8-4-12(5-9-14)16-18(22)19(28-21(16)24)17(20(23)27-3)13-6-10-15(26-2)11-7-13/h4-11,22H,1-3H3/b19-17+

> <INCHI_KEY>
VEJPFWDEGBXEMC-HTXNQAPBSA-N

> <FORMULA>
C21H18O7

> <MOLECULAR_WEIGHT>
382.368

> <EXACT_MASS>
382.10525292

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
40.439428797054326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(2E)-3-hydroxy-4-(4-methoxyphenyl)-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-methoxyphenyl)acetate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.9121733363333333

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.919564780450844

> <JCHEM_PKA_STRONGEST_BASIC>
-4.532358386948306

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
101.8177

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(2E)-3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene](4-methoxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.5008   -4.6597   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -3.2580   -0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -2.4729   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -3.1531   -0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -1.0484    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -0.2595    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    1.1492    0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    1.6321    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    2.8728    0.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    0.5427    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999    0.6186    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -0.2198    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -0.1662    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224    0.7165    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1076    0.7391    0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8676    1.6395   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    1.5392   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308    1.5027   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.5725    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -1.8577    0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -0.4143    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -0.9936    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -0.3958    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    0.7406    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511    1.2663    0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409    2.4218   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    1.3013   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    0.7104   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -4.9099   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -5.1328    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -5.0364   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -0.9246    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.8560    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3932    2.6316   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8718    1.7414    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9496    1.1689   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5332    2.2330   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    2.1519   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -1.9552   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -1.8813    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675   -0.8624    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    2.4604   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703    2.4958   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242    3.3704    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    2.1958   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    1.1881   -1.1971 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 10 19  2  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 19  6  1  0
 28 21  1  0
 18 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 12 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.501  -4.660  -0.311  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.466  -3.258  -0.148  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.575  -2.473  -0.063  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.686  -3.153  -0.137  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.674  -1.048   0.092  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.642  -0.260   0.186  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.774   1.149   0.337  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.520   1.632   0.400  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.752   2.873   0.536  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.460   0.543   0.290  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.900   0.619   0.350  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.615  -0.220   1.208  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.996  -0.166   1.275  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.722   0.717   0.498  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.108   0.739   0.596  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.868   1.640  -0.199  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.993   1.539  -0.348  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.631   1.503  -0.430  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.758  -0.573   0.164  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.325  -1.858   0.031  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.031  -0.414   0.132  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.018  -0.994   0.896  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.282  -0.396   0.904  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.572   0.741   0.186  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.851   1.266   0.254  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.241   2.422  -0.451  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.571   1.301  -0.569  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.305   0.710  -0.584  0.00  0.00           C+0
HETATM   29  H   UNK     0      -0.124  -4.910  -1.212  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.101  -5.133   0.601  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.541  -5.036  -0.474  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.048  -0.925   1.828  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.483  -0.856   1.978  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.393   2.632  -0.305  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.872   1.741   0.255  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.950   1.169  -1.220  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.533   2.233  -0.971  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.076   2.152  -1.098  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.104  -1.955  -0.618  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.853  -1.881   1.483  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.067  -0.862   1.514  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.837   2.460  -1.475  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.370   2.496  -0.515  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.924   3.370   0.051  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.807   2.196  -1.133  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.540   1.188  -1.197  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   21                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   32                                                  
CONECT   13   12   14   33                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   34   35   36                                             
CONECT   17   14   18   37                                                  
CONECT   18   17   11   38                                                  
CONECT   19   10   20    6                                                  
CONECT   20   19   39                                                       
CONECT   21    5   22   28                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   24   41                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   42   43   44                                             
CONECT   27   24   28   45                                                  
CONECT   28   27   21   46                                                  
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   16                                                            
CONECT   35   16                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   20                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   26                                                            
CONECT   43   26                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
    0.5008   -4.6597   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -3.2580   -0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -2.4729   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -3.1531   -0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -1.0484    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -0.2595    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    1.1492    0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    1.6321    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    2.8728    0.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    0.5427    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999    0.6186    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -0.2198    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -0.1662    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224    0.7165    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1076    0.7391    0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8676    1.6395   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    1.5392   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308    1.5027   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.5725    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -1.8577    0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -0.4143    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -0.9936    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -0.3958    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    0.7406    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511    1.2663    0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409    2.4218   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    1.3013   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    0.7104   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -4.9099   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -5.1328    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -5.0364   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -0.9246    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.8560    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3932    2.6316   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8718    1.7414    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9496    1.1689   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5332    2.2330   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    2.1519   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -1.9552   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -1.8813    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675   -0.8624    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8366    2.4604   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703    2.4958   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242    3.3704    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    2.1958   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    1.1881   -1.1971 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 10 19  2  0
 19 20  1  0
  5 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 19  6  1  0
 28 21  1  0
 18 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 12 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-[(2E)-3-hydroxy-4-(4-methoxyphenyl)-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-methoxyphenyl)acetic acid	Generator
4,4'-Dimethoxyvulpinate	Generator

Chemical Formula

C₂₁H₁₈O₇

Average Mass

382.3680 Da

Monoisotopic Mass

382.10525 Da

IUPAC Name

methyl 2-[(2E)-3-hydroxy-4-(4-methoxyphenyl)-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-methoxyphenyl)acetate

Traditional Name

methyl [(2E)-3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene](4-methoxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C(=C1\OC(=O)C(=C1O)C1=CC=C(OC)C=C1)\C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C21H18O7/c1-25-14-8-4-12(5-9-14)16-18(22)19(28-21(16)24)17(20(23)27-3)13-6-10-15(26-2)11-7-13/h4-11,22H,1-3H3/b19-17+

InChI Key

VEJPFWDEGBXEMC-HTXNQAPBSA-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
Scleroderma citrinum	NPAtlas	12865983

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
2-furanone
Dicarboxylic acid or derivatives
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Dihydrofuran
Enol ester
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Enol
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.86	ALOGPS
logP	2.91	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	5.92	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.82 m³·mol⁻¹	ChemAxon
Polarizability	40.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA000453

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24705509

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54718139

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kanokmedhakul S, Kanokmedhakul K, Prajuabsuk T, Soytong K, Kongsaeree P, Suksamrarn A: A bioactive triterpenoid and vulpinic acid derivatives from the mushroom Scleroderma citrinum. Planta Med. 2003 Jun;69(6):568-71. doi: 10.1055/s-2003-40639. [PubMed:12865983 ]

Showing NP-Card for 4,4'-dimethoxyvulpinic acid (NP0004672)

MOL for NP0004672 (4,4'-dimethoxyvulpinic acid)

3D MOL for NP0004672 (4,4'-dimethoxyvulpinic acid)

3D SDF for NP0004672 (4,4'-dimethoxyvulpinic acid)

3D-SDF for NP0004672 (4,4'-dimethoxyvulpinic acid)

PDB for NP0004672 (4,4'-dimethoxyvulpinic acid)

3D PDB for NP0004672 (4,4'-dimethoxyvulpinic acid)

SMILES for NP0004672 (4,4'-dimethoxyvulpinic acid)

INCHI for NP0004672 (4,4'-dimethoxyvulpinic acid)

Structure for NP0004672 (4,4'-dimethoxyvulpinic acid)

3D Structure for NP0004672 (4,4'-dimethoxyvulpinic acid)