NP-MRD: Showing NP-Card for (10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one (NP0254014)

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Record Information

Version

2.0

Created at

2022-09-07 18:03:06 UTC

Updated at

2022-09-07 18:03:06 UTC

NP-MRD ID

NP0254014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one

Description

2-Hydroxycircumdatin C belongs to the class of organic compounds known as pyrimidodiazepines. Pyrimidodiazepines are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers. (10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one is found in Aspergillus ochraceus. (10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one was first documented in 2019 (PMID: 31284571). Based on a literature review very few articles have been published on 2-Hydroxycircumdatin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220032D          

 24 27  0  0  1  0            999 V2000
    5.2085    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    1.1134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5177    1.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9026    1.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359   -0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0044   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662   -1.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3493   -1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4560   -2.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5875   -1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803   -0.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    0.4554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END

     RDKit          3D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.6124    3.5278    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    2.3424    0.5645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2433    2.6133   -0.5011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    1.7964   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    2.2649   -2.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    0.3833   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -0.0922   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991   -1.3937   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909   -1.8635   -0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -2.2162   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -3.5063    0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -1.7391    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -0.4524   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -0.1045   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371    1.1322    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    1.3379    0.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    0.3472    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    0.5898    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -0.4341    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.6781   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -1.9057   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.9046   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -1.1400   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -2.2437   -0.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    4.3924    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    3.7193   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    3.2638    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731    2.1913    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696    2.5276   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    0.5781   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907   -2.8297   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -4.1051    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -2.3184    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    1.5459    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715   -0.2780    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256   -2.4702   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -2.8783   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 23  1  0
 23 24  2  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  2  0
 15  2  1  0
 13  6  1  0
 15 14  1  0
 17 22  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  1
  5 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 21 37  1  0
 20 36  1  0
 19 35  1  0
 18 34  1  0
M  END


  Mrv1652309072220032D          

 24 27  0  0  1  0            999 V2000
    5.2085    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    1.1134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5177    1.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9026    1.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359   -0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0044   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662   -1.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3493   -1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4560   -2.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5875   -1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803   -0.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    0.4554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0254014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1N=C(O)C2=CC(O)=C(O)C=C2N2C(=O)C3=CC=CC=C3N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H13N3O4/c1-8-15-19-11-5-3-2-4-9(11)17(24)20(15)12-7-14(22)13(21)6-10(12)16(23)18-8/h2-8,21-22H,1H3,(H,18,23)/t8-/m1/s1

> <INCHI_KEY>
XLQDYOAHCASBGI-MRVPVSSYSA-N

> <FORMULA>
C17H13N3O4

> <MOLECULAR_WEIGHT>
323.308

> <EXACT_MASS>
323.090605911

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.017800388545645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one

> <JCHEM_LOGP>
2.211958124333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.188643485180982

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.023344613167456

> <JCHEM_PKA_STRONGEST_BASIC>
1.5995130723542164

> <JCHEM_POLAR_SURFACE_AREA>
105.72

> <JCHEM_REFRACTIVITY>
88.45760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(10R)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       9.722   3.301   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.658   2.078   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      12.166   2.391   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      13.351   1.407   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.752   2.047   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.320  -0.133   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.742  -0.724   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.942  -2.251   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.364  -2.842   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.719  -3.187   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.918  -4.714   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.297  -2.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.097  -1.069   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.603  -0.696   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       9.963   0.704   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       8.430   0.850   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.537  -0.405   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.004  -0.259   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.111  -1.514   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.752  -2.915   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.285  -3.060   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.177  -1.805   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.711  -1.951   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.351  -3.352   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14    2   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   14   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₃N₃O₄

Average Mass

323.3080 Da

Monoisotopic Mass

323.09061 Da

IUPAC Name

(10R)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one

Traditional Name

(10R)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one

CAS Registry Number

Not Available

SMILES

C[C@H]1N=C(O)C2=CC(O)=C(O)C=C2N2C(=O)C3=CC=CC=C3N=C12

InChI Identifier

InChI=1S/C17H13N3O4/c1-8-15-19-11-5-3-2-4-9(11)17(24)20(15)12-7-14(22)13(21)6-10(12)16(23)18-8/h2-8,21-22H,1H3,(H,18,23)/t8-/m1/s1

InChI Key

XLQDYOAHCASBGI-MRVPVSSYSA-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
Aspergillus ochraceus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidodiazepines. Pyrimidodiazepines are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrimidodiazepines

Sub Class

Not Available

Direct Parent

Pyrimidodiazepines

Alternative Parents

Substituents

Benzodiazepine
1,4-benzodiazepine
Pyrimidodiazepine
Diazanaphthalene
Quinazoline
1-hydroxy-2-unsubstituted benzenoid
Pyrimidone
Pyrimidine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen 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	2.21	ChemAxon
pKa (Strongest Acidic)	7.02	ChemAxon
pKa (Strongest Basic)	1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.72 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	88.46 m³·mol⁻¹	ChemAxon
Polarizability	32.02 Å³	ChemAxon
Number of Rings	4	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

78440854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584272

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fan Y, Zhou Y, Du Y, Wang Y, Fu P, Zhu W: Circumdatin-Aspyrone Conjugates from the Coral-Associated Aspergillus ochraceus LCJ11-102. Mar Drugs. 2019 Jul 6;17(7). pii: md17070400. doi: 10.3390/md17070400. [PubMed:31284571 ]
LOTUS database [Link]

Showing NP-Card for (10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one (NP0254014)

MOL for NP0254014 ((10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

3D MOL for NP0254014 ((10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

3D SDF for NP0254014 ((10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

3D-SDF for NP0254014 ((10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

PDB for NP0254014 ((10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

3D PDB for NP0254014 ((10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

SMILES for NP0254014 ((10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

INCHI for NP0254014 ((10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

Structure for NP0254014 ((10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

3D Structure for NP0254014 ((10r)-4,5,8-trihydroxy-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)