NP-MRD: Showing NP-Card for Tubakialactone E (NP0043997)

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Record Information

Version

1.0

Created at

2021-06-22 17:44:38 UTC

Updated at

2021-06-22 17:44:39 UTC

NP-MRD ID

NP0043997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tubakialactone E

Description

Tubakialactone E belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. Tubakialactone E is found in Tubakia sp. ECN-111. It was first documented in 2021 (PMID: 34610646). Based on a literature review a significant number of articles have been published on Tubakialactone E (PMID: 34610591) (PMID: 34610566) (PMID: 34610645) (PMID: 34610644).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

NP0043997
     RDKit          3D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.2741    3.3285   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    2.0355   -0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    0.9424   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -0.2640    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -1.4218    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -2.6382    0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -2.6889    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -1.3359    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.1402   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    1.0274   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -0.3384   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -0.0676   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    0.5489    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    0.3264    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    0.2702    1.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -1.7029   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -2.3521    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -3.5713    0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    4.0200   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    3.6538   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    3.4270   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -0.3321    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -2.2042    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -2.2126    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -3.7647    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    1.9620   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -0.9217   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    0.8388   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    0.0597   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    1.6063    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    0.7880    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178    0.8414   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782   -0.7332    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    1.0135    2.2107 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 10  3  1  0
 17  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
M  END


  Mrv1652306222119442D          

 18 19  0  0  0  0            999 V2000
    0.4243    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.0305    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C2C(=O)OC(C)(C(C)O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O5/c1-7(14)13(2)9-5-8(16-3)6-10(17-4)11(9)12(15)18-13/h5-7,14H,1-4H3

> <INCHI_KEY>
VDPWRNYMVKSNST-UHFFFAOYSA-N

> <FORMULA>
C13H16O5

> <MOLECULAR_WEIGHT>
252.266

> <EXACT_MASS>
252.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.463756861612467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-hydroxyethyl)-5,7-dimethoxy-3-methyl-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.2794243010000002

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.019468051876025

> <JCHEM_PKA_STRONGEST_BASIC>
-3.227684674109426

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
64.58380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-hydroxyethyl)-5,7-dimethoxy-3-methyl-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043997
     RDKit          3D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.2741    3.3285   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    2.0355   -0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    0.9424   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -0.2640    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -1.4218    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -2.6382    0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -2.6889    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -1.3359    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.1402   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    1.0274   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -0.3384   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -0.0676   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    0.5489    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    0.3264    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    0.2702    1.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -1.7029   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -2.3521    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -3.5713    0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    4.0200   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    3.6538   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    3.4270   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -0.3321    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -2.2042    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -2.2126    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -3.7647    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    1.9620   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -0.9217   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    0.8388   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    0.0597   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    1.6063    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    0.7880    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178    0.8414   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782   -0.7332    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    1.0135    2.2107 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 10  3  1  0
 17  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0       0.792   2.253   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.792   0.713   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.220  -1.303   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.752   1.350   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.542  -0.057   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   12   17                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    3                                                       
CONECT   13    8   14                                                       
CONECT   14   13                                                            
CONECT   15    6   16                                                       
CONECT   16   15                                                            
CONECT   17    3                                                            
CONECT   18    2                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    NP0043997
HETATM    1  C1  UNL     1       2.274   3.328  -0.503  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.641   2.036  -0.154  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.815   0.942  -0.071  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.388  -0.264   0.298  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.645  -1.422   0.410  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.230  -2.638   0.784  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.605  -2.689   1.053  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.288  -1.336   0.137  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.275  -0.140  -0.228  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.469   1.027  -0.342  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.709  -0.338  -0.454  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.042  -0.068  -1.906  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.506   0.549   0.477  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.986   0.326   0.329  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.107   0.270   1.776  1.00  0.00           O  
HETATM   16  O4  UNL     1      -1.918  -1.703  -0.197  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.753  -2.352   0.163  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.635  -3.571   0.449  1.00  0.00           O  
HETATM   19  H1  UNL     1       3.094   4.020  -0.164  1.00  0.00           H  
HETATM   20  H2  UNL     1       1.304   3.654  -0.087  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.278   3.427  -1.622  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.443  -0.332   0.511  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.782  -2.204   2.042  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.184  -2.213   0.234  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.934  -3.765   1.061  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.009   1.962  -0.631  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.599  -0.922  -2.346  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.664   0.839  -1.952  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.102   0.060  -2.511  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.303   1.606   0.211  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.464   0.788   1.241  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.418   0.841  -0.552  1.00  0.00           H  
HETATM   33  H15 UNL     1      -4.278  -0.733   0.337  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.622   1.013   2.211  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   22
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   23   24   25
CONECT    8    9   17
CONECT    9   10   10   11
CONECT   10   26
CONECT   11   12   13   16
CONECT   12   27   28   29
CONECT   13   14   15   30
CONECT   14   31   32   33
CONECT   15   34
CONECT   16   17
CONECT   17   18   18
END

NP0043997
     RDKit          3D

34 35  0  0  0  0  0  0  0  0999 V2000
    2.2741    3.3285   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    2.0355   -0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    0.9424   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -0.2640    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -1.4218    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -2.6382    0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -2.6889    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -1.3359    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.1402   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    1.0274   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -0.3384   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -0.0676   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    0.5489    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    0.3264    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    0.2702    1.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -1.7029   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -2.3521    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -3.5713    0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    4.0200   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    3.6538   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    3.4270   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -0.3321    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -2.2042    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -2.2126    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -3.7647    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    1.9620   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -0.9217   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    0.8388   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    0.0597   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    1.6063    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    0.7880    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178    0.8414   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782   -0.7332    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    1.0135    2.2107 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 10  3  1  0
 17  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₁₆O₅

Average Mass

252.2660 Da

Monoisotopic Mass

252.09977 Da

IUPAC Name

3-(1-hydroxyethyl)-5,7-dimethoxy-3-methyl-1,3-dihydro-2-benzofuran-1-one

Traditional Name

3-(1-hydroxyethyl)-5,7-dimethoxy-3-methyl-2-benzofuran-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C2C(=O)OC(C)(C(C)O)C2=C1

InChI Identifier

InChI=1S/C13H16O5/c1-7(14)13(2)9-5-8(16-3)6-10(17-4)11(9)12(15)18-13/h5-7,14H,1-4H3

InChI Key

VDPWRNYMVKSNST-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tubakia sp. ECN-111	Linigton's dataset	Ken-ichi Nakashima, Junko Tomida, Takao Hirai, Yuji Morita, Yoshiaki Kawamura, Makoto Inoue. Tuba...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Benzofuranones

Direct Parent

Benzofuranones

Alternative Parents

Substituents

Isobenzofuranone
Phthalide
Benzofuranone
Isocoumaran
Anisole
Alkyl aryl ether
Benzenoid
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	1.83	ALOGPS
logP	1.28	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	14.02	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.58 m³·mol⁻¹	ChemAxon
Polarizability	25.46 Å³	ChemAxon
Number of Rings	2	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132820812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Buchanan CE, Ljiljana Puskar L, Garvey CJ, Mechler A: C-amidation of substituted beta(3)oligoamides yields novel supramolecular assembly motif. Nanotechnology. 2021 Oct 5. doi: 10.1088/1361-6528/ac2d0c. [PubMed:34610591 ]
Venasse M, Gauthier A, Giroux I, Pilutti LA: Dietary intake and characteristics in persons with multiple sclerosis. Mult Scler Relat Disord. 2021 Sep 9;56:103237. doi: 10.1016/j.msard.2021.103237. [PubMed:34610566 ]
Ichikawa N, Fukuda A, Hayashi T, Matsubara K: Effect of equalization filters on measurements with kerma-area product meter in a cardiovascular angiography system. J Appl Clin Med Phys. 2021 Oct 5. doi: 10.1002/acm2.13444. [PubMed:34610646 ]
Prieto Santamaria L, Fernandez Lobon D, Diaz-Honrubia AJ, Ruiz EM, Nifakos S, Rodriguez-Gonzalez A: Towards the Representation of Network Assets in Health Care Environments Using Ontologies. Methods Inf Med. 2021 Oct 5. doi: 10.1055/s-0041-1735621. [PubMed:34610645 ]
Epstein RH, Jean YK, Dudaryk R, Freundlich RE, Walco JP, Mueller DA, Banks SE: Natural Language Mapping of Electrocardiogram Interpretations to a Standardized Ontology. Methods Inf Med. 2021 Oct 5. doi: 10.1055/s-0041-1736312. [PubMed:34610644 ]
Ken-ichi Nakashima, Junko Tomida, Takao Hirai, Yuji Morita, Yoshiaki Kawamura, Makoto Inoue (2017). Ken-ichi Nakashima, Junko Tomida, Takao Hirai, Yuji Morita, Yoshiaki Kawamura, Makoto Inoue. Tubakialactones A–E, new polyketides from the endophytic fungus Tubakia sp. ECN-111. Tetrahedron Letters Volume 58, Issue 23, 7 June 2017, Pages 2248-2251. DOI: 10.1016/j.tetlet.2017.04.076. Tetrahedron Letters.

Showing NP-Card for Tubakialactone E (NP0043997)

MOL for NP0043997 (Tubakialactone E)

3D MOL for NP0043997 (Tubakialactone E)

3D SDF for NP0043997 (Tubakialactone E)

3D-SDF for NP0043997 (Tubakialactone E)

PDB for NP0043997 (Tubakialactone E)

3D PDB for NP0043997 (Tubakialactone E)

SMILES for NP0043997 (Tubakialactone E)

INCHI for NP0043997 (Tubakialactone E)

Structure for NP0043997 (Tubakialactone E)

3D Structure for NP0043997 (Tubakialactone E)