NP-MRD: Showing NP-Card for 10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one (NP0225957)

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Record Information

Version

2.0

Created at

2022-09-06 04:50:22 UTC

Updated at

2022-09-06 04:50:22 UTC

NP-MRD ID

NP0225957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one

Description

10,13-Dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]Tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one is found in Penicillium albidum. Based on a literature review very few articles have been published on 10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]Tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062206502D          

 33 36  0  0  0  0            999 V2000
    2.5216    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770    0.9570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314    0.9321    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2323    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.7247    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6833   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -2.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622   -2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665   -1.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488   -3.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -1.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -0.1591    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 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  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
 14 22  1  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END


  Mrv1652309062206502D          

 33 36  0  0  0  0            999 V2000
    2.5216    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770    0.9570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314    0.9321    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2323    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.7247    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6833   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -2.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622   -2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665   -1.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488   -3.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -1.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -0.1591    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 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  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
 14 22  1  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
> <DATABASE_ID>
NP0225957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C(CC2=CN(C3=CC=CC=C23)C(=O)C2=CC=CC=C2N=C1O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N4O5/c1-14(2)11-19-22(29)25-18-9-5-3-8-17(18)24(31)27-13-15(16-7-4-6-10-20(16)27)12-21(28(32)33)23(30)26-19/h3-10,13-14,19,21H,11-12H2,1-2H3,(H,25,29)(H,26,30)

> <INCHI_KEY>
KGMJPYKOPYIKIO-UHFFFAOYSA-N

> <FORMULA>
C24H24N4O5

> <MOLECULAR_WEIGHT>
448.479

> <EXACT_MASS>
448.174669889

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.385208859482574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0^{3,8}.0^{17,22}]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one

> <JCHEM_LOGP>
3.525953639293379

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.740745957657939

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7670484876481183

> <JCHEM_PKA_STRONGEST_BASIC>
4.4207986381354445

> <JCHEM_POLAR_SURFACE_AREA>
130.32

> <JCHEM_REFRACTIVITY>
122.2753

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0^{3,8}.0^{17,22}]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.707   3.348   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.381   2.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.040   3.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.397   1.024   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.739   0.268   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.997   1.786   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.521   2.010   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.235   3.374   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.204   0.630   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.272   1.740   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0       9.767   1.370   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.845   3.219   0.000  0.00  0.00           O-1
HETATM   13  C   UNK     0       8.742  -0.059   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.966  -1.583   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.758  -2.538   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.982  -4.062   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.584  -3.997   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.539  -5.204   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.063  -4.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.631  -3.549   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.675  -2.342   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.152  -2.565   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.774  -5.017   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.998  -6.541   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.343  -4.449   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.135  -5.405   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.704  -4.837   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.480  -3.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.763  -1.709   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.119  -2.926   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.688  -2.357   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.464  -0.834   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.021  -0.297   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   14   17                                                  
CONECT   23   16   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31    5   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₄N₄O₅

Average Mass

448.4790 Da

Monoisotopic Mass

448.17467 Da

IUPAC Name

10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0^{3,8}.0^{17,22}]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one

Traditional Name

10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0^{3,8}.0^{17,22}]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C(CC2=CN(C3=CC=CC=C23)C(=O)C2=CC=CC=C2N=C1O)[N+]([O-])=O

InChI Identifier

InChI=1S/C24H24N4O5/c1-14(2)11-19-22(29)25-18-9-5-3-8-17(18)24(31)27-13-15(16-7-4-6-10-20(16)27)12-21(28(32)33)23(30)26-19/h3-10,13-14,19,21H,11-12H2,1-2H3,(H,25,29)(H,26,30)

InChI Key

KGMJPYKOPYIKIO-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
Penicillium albidum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Benzenoid
Pyrrole
Heteroaromatic compound
Vinylogous amide
Carboxamide group
Lactam
C-nitro compound
Secondary carboxylic acid amide
Organic nitro compound
Azacycle
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organic zwitterion
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	3.53	ChemAxon
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	4.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	130.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	122.28 m³·mol⁻¹	ChemAxon
Polarizability	45.39 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

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

72817291

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one (NP0225957)

MOL for NP0225957 (10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one)

3D MOL for NP0225957 (10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one)

3D SDF for NP0225957 (10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one)

3D-SDF for NP0225957 (10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one)

PDB for NP0225957 (10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one)

3D PDB for NP0225957 (10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one)

SMILES for NP0225957 (10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one)

INCHI for NP0225957 (10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one)

Structure for NP0225957 (10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one)

3D Structure for NP0225957 (10,13-dihydroxy-11-(2-methylpropyl)-14-nitro-1,9,12-triazatetracyclo[14.6.1.0³,⁸.0¹⁷,²²]tricosa-3,5,7,9,12,16(23),17,19,21-nonaen-2-one)