NP-MRD: Showing NP-Card for Fumiquinazoline J (NP0084007)

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Record Information

Version

2.0

Created at

2022-04-29 04:52:38 UTC

Updated at

2022-04-29 04:52:39 UTC

NP-MRD ID

NP0084007

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fumiquinazoline J

Description

(1R,12R)-24-hydroxy-1-methyl-3,13,21,23-tetraazahexacyclo[10.10.2.0²,¹⁰.0⁴,⁹.0¹³,²².0¹⁵,²⁰]Tetracosa-2(10),4,6,8,15,17,19,21,23-nonaen-14-one belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom. Fumiquinazoline J is found in Aspergillus fumigatus. Based on a literature review very few articles have been published on (1R,12R)-24-hydroxy-1-methyl-3,13,21,23-tetraazahexacyclo[10.10.2.0²,¹⁰.0⁴,⁹.0¹³,²².0¹⁵,²⁰]Tetracosa-2(10),4,6,8,15,17,19,21,23-nonaen-14-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206522D          

 28 33  0  0  1  0            999 V2000
    0.2961   -0.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -1.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -0.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4634   -0.0237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -2.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -2.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484   -2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -2.6624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7057   -3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -2.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -1.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -2.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.7560    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  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  7 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

     RDKit          3D

 43 48  0  0  0  0  0  0  0  0999 V2000
    0.0646    1.4372    2.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.2048    1.7686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0251   -1.0240    2.5260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -2.2289    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -3.3405    2.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -2.1910    0.3351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8903   -2.0252   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -0.7785    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    0.1858    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    1.0823    0.9831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916    0.7312    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930    1.3397   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301    0.7746   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725   -0.4186   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -1.0159   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -0.4425   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -1.0417    0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.1133    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.1533    0.5555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    1.0905   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    2.1552   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    2.1025   -1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493    0.9184   -2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -0.1672   -1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -0.0815   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -1.1264   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -2.1933   -1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    1.6436    2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107    1.3265    3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    2.2928    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -0.9737    3.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017   -3.0948   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134   -2.9064   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -1.9970   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    1.9450    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515    2.2731    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484    1.2635   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5403   -0.8275   -2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602   -1.9370   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0790    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    2.9418   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    0.8519   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -1.0944   -2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9  2  1  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 25  2  0
 25 24  1  0
 24 23  2  0
 23 22  1  0
 22 21  2  0
 25 26  1  0
 26 27  2  0
 26 17  1  0
  4  6  1  0
 17 18  1  0
 17  6  1  0
 16  8  1  0
 21 20  1  0
 16 11  1  0
  6 32  1  6
  7 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
 24 43  1  0
 23 42  1  0
 22 41  1  0
 21 40  1  0
M  END


  Mrv1652304292206522D          

 28 33  0  0  1  0            999 V2000
    0.2961   -0.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -1.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -0.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4634   -0.0237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -1.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -2.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -2.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484   -2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -2.6624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7057   -3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -2.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -1.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -2.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.7560    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  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  7 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC3=C(NC4=CC=CC=C34)[C@@](C)(NC1=O)C1=NC3=C(C=CC=C3)C(=O)N21

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N4O2/c1-21-17-13(11-6-2-4-8-14(11)22-17)10-16(18(26)24-21)25-19(27)12-7-3-5-9-15(12)23-20(21)25/h2-9,16,22H,10H2,1H3,(H,24,26)/t16-,21-/m1/s1

> <INCHI_KEY>
JLBVVGKVADHTHK-IIBYNOLFSA-N

> <FORMULA>
C21H16N4O2

> <MOLECULAR_WEIGHT>
356.385

> <EXACT_MASS>
356.127325771

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.14469870280003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,12R)-1-methyl-3,13,21,23-tetraazahexacyclo[10.10.2.0^{2,10}.0^{4,9}.0^{13,22}.0^{15,20}]tetracosa-2(10),4,6,8,15(20),16,18,21-octaene-14,24-dione

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.232965551666666

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.14864442287291

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.46948793421183

> <JCHEM_PKA_STRONGEST_BASIC>
2.0873429973391757

> <JCHEM_POLAR_SURFACE_AREA>
77.56

> <JCHEM_REFRACTIVITY>
101.62110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,12R)-1-methyl-3,13,21,23-tetraazahexacyclo[10.10.2.0^{2,10}.0^{4,9}.0^{13,22}.0^{15,20}]tetracosa-2(10),4,6,8,15(20),16,18,21-octaene-14,24-dione

> <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  O   UNK     0       0.553  -0.349   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.660  -1.885   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.045  -2.560   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.179  -1.518   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       2.732  -0.044   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       4.700  -1.755   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.464  -3.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.895  -4.523   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.079  -5.507   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.381  -4.684   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.864  -5.101   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.966  -4.025   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.585  -2.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.103  -2.116   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.001  -3.191   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.153  -4.096   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.421  -4.970   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.184  -6.492   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.628  -3.799   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.547  -2.648   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.059  -2.354   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       0.876  -4.958   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.508  -4.283   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.616  -2.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.000  -2.072   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.277  -2.933   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.169  -4.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.785  -5.144   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5    6   20                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10    7                                                  
CONECT   16    3   17   22                                                  
CONECT   17   16    8   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19    4   21                                                  
CONECT   21   20                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23    2   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₆N₄O₂

Average Mass

356.3850 Da

Monoisotopic Mass

356.12733 Da

IUPAC Name

(1R,12R)-1-methyl-3,13,21,23-tetraazahexacyclo[10.10.2.0^{2,10}.0^{4,9}.0^{13,22}.0^{15,20}]tetracosa-2(10),4,6,8,15(20),16,18,21-octaene-14,24-dione

Traditional Name

(1R,12R)-1-methyl-3,13,21,23-tetraazahexacyclo[10.10.2.0^{2,10}.0^{4,9}.0^{13,22}.0^{15,20}]tetracosa-2(10),4,6,8,15(20),16,18,21-octaene-14,24-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC3=C(NC4=CC=CC=C34)[C@@](C)(NC1=O)C1=NC3=C(C=CC=C3)C(=O)N21

InChI Identifier

InChI=1S/C21H16N4O2/c1-21-17-13(11-6-2-4-8-14(11)22-17)10-16(18(26)24-21)25-19(27)12-7-3-5-9-15(12)23-20(21)25/h2-9,16,22H,10H2,1H3,(H,24,26)/t16-,21-/m1/s1

InChI Key

JLBVVGKVADHTHK-IIBYNOLFSA-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
Aspergillus fumigatus	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroloazepines

Sub Class

Not Available

Direct Parent

Pyrroloazepines

Alternative Parents

Substituents

Diazanaphthalene
Pyrroloazepine
Quinazoline
3-alkylindole
Indole
Indole or derivatives
Azepine
Pyrimidone
Benzenoid
Pyrimidine
Heteroaromatic compound
Pyrrole
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen 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	2.35	ALOGPS
logP	2.23	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.47	ChemAxon
pKa (Strongest Basic)	2.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.56 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	101.62 m³·mol⁻¹	ChemAxon
Polarizability	37.14 Å³	ChemAxon
Number of Rings	6	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

C00053184

Chemspider ID

29214531

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162866088

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Fumiquinazoline J (NP0084007)

MOL for NP0084007 (Fumiquinazoline J)

3D MOL for NP0084007 (Fumiquinazoline J)

3D SDF for NP0084007 (Fumiquinazoline J)

3D-SDF for NP0084007 (Fumiquinazoline J)

PDB for NP0084007 (Fumiquinazoline J)

3D PDB for NP0084007 (Fumiquinazoline J)

SMILES for NP0084007 (Fumiquinazoline J)

INCHI for NP0084007 (Fumiquinazoline J)

Structure for NP0084007 (Fumiquinazoline J)

3D Structure for NP0084007 (Fumiquinazoline J)