NP-MRD: Showing NP-Card for 12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate (NP0217339)

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Record Information

Version

2.0

Created at

2022-09-05 17:39:30 UTC

Updated at

2022-09-05 17:39:30 UTC

NP-MRD ID

NP0217339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate

Description

12-Benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]Hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. 12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate is found in Podospora australis. Based on a literature review very few articles have been published on 12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]Hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052219392D          

 38 43  0  0  0  0            999 V2000
    7.8842    2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    3.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    3.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    3.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    2.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903    1.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    0.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    0.7630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    1.4947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    2.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    3.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    4.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    3.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    1.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    1.8107    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 31  1  0  0  0  0
 10 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  2  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END


  Mrv1652309052219392D          

 38 43  0  0  0  0            999 V2000
    7.8842    2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    3.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    3.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    3.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    2.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903    1.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    0.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    0.7630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    1.4947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    2.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    3.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    4.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    3.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    1.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    1.8107    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 31  1  0  0  0  0
 10 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  2  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1O)C(=O)OC1C=COC=C2CC34SSC(CC5=CC=CC=C5)(N(C)C3=O)C(=O)N4C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H24N2O7S2/c1-28-24(32)27-14-18-15-35-11-10-21(36-23(31)17-8-9-20(34-2)19(30)12-17)22(18)29(27)25(33)26(28,37-38-27)13-16-6-4-3-5-7-16/h3-12,15,21-22,30H,13-14H2,1-2H3

> <INCHI_KEY>
BLIVHWUOHVIKNC-UHFFFAOYSA-N

> <FORMULA>
C27H24N2O7S2

> <MOLECULAR_WEIGHT>
552.62

> <EXACT_MASS>
552.102493469

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.024197170638004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0^{1,10}.0^{3,9}]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate

> <JCHEM_LOGP>
3.990008192666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.596730039567804

> <JCHEM_PKA_STRONGEST_BASIC>
-4.650795825628625

> <JCHEM_POLAR_SURFACE_AREA>
105.61

> <JCHEM_REFRACTIVITY>
143.24190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0^{1,10}.0^{3,9}]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      14.717   4.699   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.955   6.038   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.416   6.047   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.654   7.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.114   7.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.067   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.796   6.076   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.034   7.415   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.017   4.747   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.779   3.409   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.315   3.514   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.356   2.379   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.117   0.858   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.778   0.096   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.348   0.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.983  -0.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.592   0.640   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       3.433   1.424   0.000  0.00  0.00           S+0
HETATM   19  S   UNK     0       3.718   2.790   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0       2.609   3.641   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.746   4.916   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.419   6.302   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.555   7.577   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.228   8.962   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.764   9.072   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.628   7.797   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.955   6.412   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.377   3.697   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.113   5.049   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       5.277   2.204   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.903   2.142   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.937   2.102   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.399   2.023   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.783   0.602   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.021  -0.736   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.097   4.728   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.637   4.718   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.399   3.380   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   30   34                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28   32                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   17   31                                                  
CONECT   31   30   15   10                                                  
CONECT   32   20   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   17   35                                                  
CONECT   35   34                                                            
CONECT   36    6   37                                                       
CONECT   37   36    3   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

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Synonyms

Value	Source
12-Benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0,.0,]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoic acid	Generator

Chemical Formula

C₂₇H₂₄N₂O₇S₂

Average Mass

552.6200 Da

Monoisotopic Mass

552.10249 Da

IUPAC Name

12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0^{1,10}.0^{3,9}]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate

Traditional Name

12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0^{1,10}.0^{3,9}]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1O)C(=O)OC1C=COC=C2CC34SSC(CC5=CC=CC=C5)(N(C)C3=O)C(=O)N4C12

InChI Identifier

InChI=1S/C27H24N2O7S2/c1-28-24(32)27-14-18-15-35-11-10-21(36-23(31)17-8-9-20(34-2)19(30)12-17)22(18)29(27)25(33)26(28,37-38-27)13-16-6-4-3-5-7-16/h3-12,15,21-22,30H,13-14H2,1-2H3

InChI Key

BLIVHWUOHVIKNC-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
Podospora australis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Methoxyphenol
Epipolythiodioxopiperazine
Benzoate ester
Alpha-amino acid or derivatives
Thiodioxopiperazine
Phenoxy compound
Methoxybenzene
2,5-dioxopiperazine
Phenol ether
Dioxopiperazine
Benzoyl
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
N-alkylpiperazine
N-methylpiperazine
Phenol
Alkyl aryl ether
Dithiazinane
Piperazine
1,4-diazinane
Tertiary carboxylic acid amide
Pyrrolidine
Organic disulfide
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	3.99	ChemAxon
pKa (Strongest Acidic)	9.6	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	143.24 m³·mol⁻¹	ChemAxon
Polarizability	53.02 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

163029062

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate (NP0217339)

MOL for NP0217339 (12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate)

3D MOL for NP0217339 (12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate)

3D SDF for NP0217339 (12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate)

3D-SDF for NP0217339 (12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate)

PDB for NP0217339 (12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate)

3D PDB for NP0217339 (12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate)

SMILES for NP0217339 (12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate)

INCHI for NP0217339 (12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate)

Structure for NP0217339 (12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate)

3D Structure for NP0217339 (12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.0¹,¹⁰.0³,⁹]hexadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate)