NP-MRD: Showing NP-Card for Malasseziazole B (NP0070100)

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Record Information

Version

2.0

Created at

2022-04-28 15:21:44 UTC

Updated at

2022-04-28 15:21:44 UTC

NP-MRD ID

NP0070100

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malasseziazole B

Description

2-{12-Formyl-5H,11H-indolo[3,2-b]carbazol-6-yl}-2-oxoacetic acid belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. Malasseziazole B is found in Malassezia furfur and Malassezia furfur CBS1878. 2-{12-Formyl-5H,11H-indolo[3,2-b]carbazol-6-yl}-2-oxoacetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161516022D          

 27 31  0  0  0  0            999 V2000
    1.5816    2.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  2  0  0  0  0
 19 27  1  0  0  0  0
M  END

     RDKit          3D

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.9761   -2.5259    2.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -2.5910    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -1.3856    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -1.0653    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -1.6423    1.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558   -0.9057    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112   -1.0721    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023   -0.1637    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512    0.9336   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    1.1127   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    0.1928    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    0.0905    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.8888   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    2.0854   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    3.2099   -0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547    2.0327   -2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    0.9461   -3.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938    3.1647   -3.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    0.5716   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    1.1602   -0.7832 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    0.4532   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    0.6349   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -0.2805   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277   -1.3557    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -1.5281    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -0.6274    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -0.5682    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -3.5571    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -2.5320    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -1.9271    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3712   -0.3126    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931    1.6141   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    1.9688   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    4.0884   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668    2.0379   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    1.4693   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063   -0.1468   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852   -2.0972    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -2.3717    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  1  0
 16 17  2  0
 16 14  1  0
 14 15  2  0
 14 13  1  0
 13 12  2  0
 12  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  3 27  1  0
 27 19  2  0
 19 20  1  0
 20 21  1  0
 21 26  2  0
 26 25  1  0
 25 24  2  0
 24 23  1  0
 23 22  2  0
 19 13  1  0
 22 21  1  0
 11 12  1  0
 26 27  1  0
 11  6  1  0
 18 34  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
  2 28  1  0
 20 35  1  0
 25 39  1  0
 24 38  1  0
 23 37  1  0
 22 36  1  0
M  END


  Mrv1533004161516022D          

 27 31  0  0  0  0            999 V2000
    1.5816    2.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  2  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070100

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C(=O)C1=C2C(NC3=CC=CC=C23)=C(C=O)C2=C1NC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H12N2O4/c24-9-12-15-10-5-1-3-7-13(10)23-19(15)17(20(25)21(26)27)16-11-6-2-4-8-14(11)22-18(12)16/h1-9,22-23H,(H,26,27)

> <INCHI_KEY>
NHZVFRKGFQYFIW-UHFFFAOYSA-N

> <FORMULA>
C21H12N2O4

> <MOLECULAR_WEIGHT>
356.337

> <EXACT_MASS>
356.079706874

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74210958630866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{12-formyl-5H,11H-indolo[3,2-b]carbazol-6-yl}-2-oxoacetic acid

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.4382695709999997

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.660884168132323

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.424704377563363

> <JCHEM_PKA_STRONGEST_BASIC>
-7.316555574793682

> <JCHEM_POLAR_SURFACE_AREA>
103.01999999999998

> <JCHEM_REFRACTIVITY>
99.66810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{12-formyl-5H,11H-indolo[3,2-b]carbazol-6-yl}(oxo)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       2.952   5.484   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.428   4.019   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.398   2.875   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.935   3.699   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.965   4.844   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.163   2.820   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.409   1.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.915   2.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.945   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.470  -0.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.963  -0.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.933   0.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.838  -2.159   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.808  -3.304   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   27                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14    7   16                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26    6   19                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Value	Source
2-{12-formyl-5H,11H-indolo[3,2-b]carbazol-6-yl}-2-oxoacetate	Generator

Chemical Formula

C₂₁H₁₂N₂O₄

Average Mass

356.3370 Da

Monoisotopic Mass

356.07971 Da

IUPAC Name

2-{12-formyl-5H,11H-indolo[3,2-b]carbazol-6-yl}-2-oxoacetic acid

Traditional Name

{12-formyl-5H,11H-indolo[3,2-b]carbazol-6-yl}(oxo)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(=O)C1=C2C(NC3=CC=CC=C23)=C(C=O)C2=C1NC1=C2C=CC=C1

InChI Identifier

InChI=1S/C21H12N2O4/c24-9-12-15-10-5-1-3-7-13(10)23-19(15)17(20(25)21(26)27)16-11-6-2-4-8-14(11)22-18(12)16/h1-9,22-23H,(H,26,27)

InChI Key

NHZVFRKGFQYFIW-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, 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
Malassezia furfur	LOTUS Database	35616633
Malassezia furfur CBS1878	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Indole
Aryl ketone
Aryl-aldehyde
Alpha-keto acid
Keto acid
Benzenoid
Alpha-hydroxy ketone
Heteroaromatic compound
Vinylogous amide
Pyrrole
Ketone
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Aldehyde
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
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	3.43	ALOGPS
logP	3.44	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.02 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.67 m³·mol⁻¹	ChemAxon
Polarizability	36.74 Å³	ChemAxon
Number of Rings	5	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

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

101746400

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Malasseziazole B (NP0070100)

MOL for NP0070100 (Malasseziazole B)

3D MOL for NP0070100 (Malasseziazole B)

3D SDF for NP0070100 (Malasseziazole B)

3D-SDF for NP0070100 (Malasseziazole B)

PDB for NP0070100 (Malasseziazole B)

3D PDB for NP0070100 (Malasseziazole B)

SMILES for NP0070100 (Malasseziazole B)

INCHI for NP0070100 (Malasseziazole B)

Structure for NP0070100 (Malasseziazole B)

3D Structure for NP0070100 (Malasseziazole B)