NP-MRD: Showing NP-Card for Monomethyldihydromitorubrin (NP0082191)

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Record Information

Version

2.0

Created at

2022-04-29 03:14:27 UTC

Updated at

2022-04-29 03:14:28 UTC

NP-MRD ID

NP0082191

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Monomethyldihydromitorubrin

Description

Methyldihydromitorubrin belongs to the class of organic compounds known as azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center. Monomethyldihydromitorubrin is found in Emericella falconensis and Emericella fruticulosa. Based on a literature review very few articles have been published on Methyldihydromitorubrin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205142D          

 29 31  0  0  1  0            999 V2000
    0.7145   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -2.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960   -2.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205   -2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2577   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458   -1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822   -2.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -3.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -1.9371    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
   -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
  1  2  2  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  1  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    6.7462    0.6374   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -0.8210   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -1.2596    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -1.0534    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.2533    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -0.0413    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.7563    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    0.9431    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    1.3180    2.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    0.6856   -0.1559 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5256    1.8252   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    0.7168   -0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -0.0920    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -0.9539    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    0.0540    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    0.9260    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    1.6994    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8493    1.0920    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218    0.4213   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8763    0.5729   -0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667   -0.4574   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -0.6307   -0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886   -1.5104   -1.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789   -2.2565   -2.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.5534   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.4575   -1.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -0.7524   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -1.5382   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -1.7066   -0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    1.2766   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142    0.9203   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    0.8569   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.0440   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740   -1.4160   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751   -2.3097    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237   -0.6515    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    0.2581    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    1.2784    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    1.7977   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    2.7973   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    1.7498   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    2.6037    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    2.0053    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    1.0258    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4127    1.7863    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4200    1.1980   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2877   -0.9925   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927   -3.1180   -2.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -1.6003   -3.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679   -2.6626   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -2.0702   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 22  2  0
 22 23  1  0
 23 24  1  0
 22 21  1  0
 21 19  2  0
 19 20  1  0
 19 18  1  0
 18 16  2  0
 16 17  1  0
 10 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29  4  1  0
 27  6  1  0
 16 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 21 47  1  0
 20 46  1  0
 18 45  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 28 51  1  0
M  END


  Mrv1652304292205142D          

 29 31  0  0  1  0            999 V2000
    0.7145   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -2.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960   -2.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8205   -2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2577   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458   -1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822   -2.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -3.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -1.9371    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
   -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
  1  2  2  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  1  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082191

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=CC2=CC(=O)[C@](C)(OC(=O)C3=C(OC)C=C(O)C=C3C)C(=O)C2=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O7/c1-5-6-15-8-13-9-18(24)22(3,20(25)16(13)11-28-15)29-21(26)19-12(2)7-14(23)10-17(19)27-4/h7-11,23H,5-6H2,1-4H3/t22-/m0/s1

> <INCHI_KEY>
VOKSXQHAXBBDMM-QFIPXVFZSA-N

> <FORMULA>
C22H22O7

> <MOLECULAR_WEIGHT>
398.411

> <EXACT_MASS>
398.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.162111295368874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-7-methyl-6,8-dioxo-3-propyl-7,8-dihydro-6H-isochromen-7-yl 4-hydroxy-2-methoxy-6-methylbenzoate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.878786907

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.646388897176916

> <JCHEM_PKA_STRONGEST_BASIC>
-4.732549170182959

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
108.08709999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-7-methyl-6,8-dioxo-3-propylisochromen-7-yl 4-hydroxy-2-methoxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.207  -2.364   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.930  -3.723   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.114  -5.029   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.470  -3.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.192  -5.137   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.732  -5.191   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.548  -3.885   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.825  -2.525   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.286  -2.471   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.563  -1.111   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.087  -3.938   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.376  -6.443   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.099  -7.803   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.484  -3.616   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2   12   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13   26                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11    1                                                       
CONECT   13    7   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   19                                                            
CONECT   24   17   25                                                       
CONECT   25   24                                                            
CONECT   26    7                                                            
CONECT   27    1   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₇

Average Mass

398.4110 Da

Monoisotopic Mass

398.13655 Da

IUPAC Name

(7S)-7-methyl-6,8-dioxo-3-propyl-7,8-dihydro-6H-isochromen-7-yl 4-hydroxy-2-methoxy-6-methylbenzoate

Traditional Name

(7S)-7-methyl-6,8-dioxo-3-propylisochromen-7-yl 4-hydroxy-2-methoxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

CCCC1=CC2=CC(=O)[C@](C)(OC(=O)C3=C(OC)C=C(O)C=C3C)C(=O)C2=CO1

InChI Identifier

InChI=1S/C22H22O7/c1-5-6-15-8-13-9-18(24)22(3,20(25)16(13)11-28-15)29-21(26)19-12(2)7-14(23)10-17(19)27-4/h7-11,23H,5-6H2,1-4H3/t22-/m0/s1

InChI Key

VOKSXQHAXBBDMM-QFIPXVFZSA-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
Emericella falconensis	-	KNApSAcK
Emericella fruticulosa	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaphilones

Sub Class

Not Available

Direct Parent

Azaphilones

Alternative Parents

Substituents

Azaphilone
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-methoxybenzoic acid or derivatives
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
M-cresol
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Cyclohexenone
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous ester
Carboxylic acid ester
Ketone
Cyclic ketone
Oxacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	3.45	ALOGPS
logP	3.88	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.65	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.09 m³·mol⁻¹	ChemAxon
Polarizability	41.16 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00049005

Chemspider ID

8962341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10787028

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Monomethyldihydromitorubrin (NP0082191)

MOL for NP0082191 (Monomethyldihydromitorubrin)

3D MOL for NP0082191 (Monomethyldihydromitorubrin)

3D SDF for NP0082191 (Monomethyldihydromitorubrin)

3D-SDF for NP0082191 (Monomethyldihydromitorubrin)

PDB for NP0082191 (Monomethyldihydromitorubrin)

3D PDB for NP0082191 (Monomethyldihydromitorubrin)

SMILES for NP0082191 (Monomethyldihydromitorubrin)

INCHI for NP0082191 (Monomethyldihydromitorubrin)

Structure for NP0082191 (Monomethyldihydromitorubrin)

3D Structure for NP0082191 (Monomethyldihydromitorubrin)