NP-MRD: Showing NP-Card for Tubakialactone B (NP0043994)

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Record Information

Version

1.0

Created at

2021-06-22 17:44:31 UTC

Updated at

2021-06-22 17:44:31 UTC

NP-MRD ID

NP0043994

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tubakialactone B

Description

8-Hydroxy-3,4-bis(hydroxymethyl)-6-methoxy-1H-isochromen-1-one belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. Tubakialactone B is found in Tubakia sp. ECN-111. It was first documented in 2017 (Nakashima, et al.). Based on a literature review very few articles have been published on 8-hydroxy-3,4-bis(hydroxymethyl)-6-methoxy-1H-isochromen-1-one.

Structure

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

NP0043994
     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.6491    1.5662    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564    0.1618    0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.4780    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -1.7799   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -2.4088   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -3.7399   -0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -1.6471   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -2.1190   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -3.3124   -1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -1.3133   -0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -0.1370   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    0.8073   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.8591   -1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    0.4731    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    1.8523    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    2.2169    1.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.3077    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    0.2525    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    2.1814    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    1.6943    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394    1.8364    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -2.4133   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -4.4203   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    0.0364   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    1.6506    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    0.8243   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    2.6162   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    2.0225    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    1.7660    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    1.2595    0.6205 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18  3  1  0
 17  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  6 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 18 30  1  0
M  END


  Mrv1652306222119442D          

 18 19  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   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
   -0.7145   -0.4125    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 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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043994

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O6/c1-17-6-2-7-8(4-13)10(5-14)18-12(16)11(7)9(15)3-6/h2-3,13-15H,4-5H2,1H3

> <INCHI_KEY>
MSYZNJRZCAHSJU-UHFFFAOYSA-N

> <FORMULA>
C12H12O6

> <MOLECULAR_WEIGHT>
252.222

> <EXACT_MASS>
252.063388106

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.269300610112758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-3,4-bis(hydroxymethyl)-6-methoxy-1H-isochromen-1-one

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.4159399356666666

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.21374151588445

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.399265782645584

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8929449161840486

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
63.34960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-3,4-bis(hydroxymethyl)-6-methoxyisochromen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043994
     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.6491    1.5662    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564    0.1618    0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.4780    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -1.7799   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -2.4088   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -3.7399   -0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -1.6471   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -2.1190   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -3.3124   -1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -1.3133   -0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -0.1370   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    0.8073   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.8591   -1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    0.4731    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    1.8523    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    2.2169    1.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.3077    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    0.2525    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    2.1814    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    1.6943    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394    1.8364    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -2.4133   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -4.4203   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    0.0364   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    1.6506    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    0.8243   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    2.6162   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    2.0225    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    1.7660    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    1.2595    0.6205 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18  3  1  0
 17  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  6 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 18 30  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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   16                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12                                                            
CONECT   14   10   15                                                       
CONECT   15   14                                                            
CONECT   16    9   17                                                       
CONECT   17   16                                                            
CONECT   18    5                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    NP0043994
HETATM    1  C1  UNL     1      -3.649   1.566   0.882  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.656   0.162   0.522  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.403  -0.478   0.280  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.384  -1.780  -0.105  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.097  -2.409  -0.402  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.197  -3.740  -0.754  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.012  -1.647  -0.269  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.200  -2.119  -0.795  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.259  -3.312  -1.155  1.00  0.00           O  
HETATM   10  O4  UNL     1       2.261  -1.313  -0.871  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.280  -0.137  -0.482  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.498   0.807  -0.511  1.00  0.00           C  
HETATM   13  O5  UNL     1       4.037   0.859  -1.851  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.138   0.473   0.068  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.194   1.852   0.527  1.00  0.00           C  
HETATM   16  O6  UNL     1       0.075   2.217   1.283  1.00  0.00           O  
HETATM   17  C11 UNL     1       0.024  -0.308   0.137  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.202   0.252   0.393  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.061   2.181   0.155  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.392   1.694   1.921  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.739   1.836   0.751  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.208  -2.413  -0.213  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.511  -4.420  -0.752  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.339   0.036  -0.065  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.593   1.651   0.084  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.293   0.824  -2.517  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.287   2.616  -0.287  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.090   2.023   1.191  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.285   1.766   2.215  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.341   1.260   0.620  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   22
CONECT    5    6    7    7
CONECT    6   23
CONECT    7    8   17
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   14   14
CONECT   12   13   24   25
CONECT   13   26
CONECT   14   15   17
CONECT   15   16   27   28
CONECT   16   29
CONECT   17   18   18
CONECT   18   30
END

NP0043994
     RDKit          3D

30 31  0  0  0  0  0  0  0  0999 V2000
   -3.6491    1.5662    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564    0.1618    0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.4780    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -1.7799   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -2.4088   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -3.7399   -0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -1.6471   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -2.1190   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -3.3124   -1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -1.3133   -0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -0.1370   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    0.8073   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.8591   -1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    0.4731    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    1.8523    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    2.2169    1.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.3077    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    0.2525    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    2.1814    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    1.6943    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394    1.8364    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -2.4133   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -4.4203   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    0.0364   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    1.6506    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    0.8243   -2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    2.6162   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    2.0225    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    1.7660    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    1.2595    0.6205 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18  3  1  0
 17  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  6 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 18 30  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₂H₁₂O₆

Average Mass

252.2220 Da

Monoisotopic Mass

252.06339 Da

IUPAC Name

8-hydroxy-3,4-bis(hydroxymethyl)-6-methoxy-1H-isochromen-1-one

Traditional Name

8-hydroxy-3,4-bis(hydroxymethyl)-6-methoxyisochromen-1-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H12O6/c1-17-6-2-7-8(4-13)10(5-14)18-12(16)11(7)9(15)3-6/h2-3,13-15H,4-5H2,1H3

InChI Key

MSYZNJRZCAHSJU-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone, 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
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 isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isocoumarins and derivatives

Sub Class

Not Available

Direct Parent

Isocoumarins and derivatives

Alternative Parents

Substituents

Isocoumarin
2-benzopyran
Benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Lactone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
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	0.53	ALOGPS
logP	0.42	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	63.35 m³·mol⁻¹	ChemAxon
Polarizability	24.27 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

78435284

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132820808

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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 B (NP0043994)

MOL for NP0043994 (Tubakialactone B)

3D MOL for NP0043994 (Tubakialactone B)

3D SDF for NP0043994 (Tubakialactone B)

3D-SDF for NP0043994 (Tubakialactone B)

PDB for NP0043994 (Tubakialactone B)

3D PDB for NP0043994 (Tubakialactone B)

SMILES for NP0043994 (Tubakialactone B)

INCHI for NP0043994 (Tubakialactone B)

Structure for NP0043994 (Tubakialactone B)

3D Structure for NP0043994 (Tubakialactone B)