Np mrd loader

Showing NP-Card for (14r)-16-hydroxy-2,10,15,23-tetraazapentacyclo[12.9.0.0²,¹¹.0⁴,⁹.0¹⁷,²²]tricosa-1(23),4,6,8,10,15,17,19,21-nonaen-3-one (NP0329198)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-12 13:22:07 UTC
Updated at2022-09-12 13:22:07 UTC
NP-MRD IDNP0329198
Secondary Accession NumbersNone
Natural Product Identification
Common Name(14r)-16-hydroxy-2,10,15,23-tetraazapentacyclo[12.9.0.0²,¹¹.0⁴,⁹.0¹⁷,²²]tricosa-1(23),4,6,8,10,15,17,19,21-nonaen-3-one
DescriptionZINC6117573 belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. (14r)-16-hydroxy-2,10,15,23-tetraazapentacyclo[12.9.0.0²,¹¹.0⁴,⁹.0¹⁷,²²]tricosa-1(23),4,6,8,10,15,17,19,21-nonaen-3-one is found in Penicillium aurantiogriseum. Based on a literature review very few articles have been published on ZINC6117573.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0329198 ((14r)-16-hydroxy-2,10,15,23-tetraazapentacyclo[12.9.0.0²,¹¹.0⁴,⁹.0¹⁷,²²]tricosa-1(23),4,6,8,10,15,17,19,21-nonaen-3-one)


  Mrv1652309122215222D          

 25 29  0  0  1  0            999 V2000
    2.5017    1.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    1.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    1.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    3.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    2.6318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    2.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767    2.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    2.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    3.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    3.7433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    3.5095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0771    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    4.0472    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  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
 15 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
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 12  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
Download

3D MOL for NP0329198 ((14r)-16-hydroxy-2,10,15,23-tetraazapentacyclo[12.9.0.0²,¹¹.0⁴,⁹.0¹⁷,²²]tricosa-1(23),4,6,8,10,15,17,19,21-nonaen-3-one)

Download
3D SDF for NP0329198 ((14r)-16-hydroxy-2,10,15,23-tetraazapentacyclo[12.9.0.0²,¹¹.0⁴,⁹.0¹⁷,²²]tricosa-1(23),4,6,8,10,15,17,19,21-nonaen-3-one)

  Mrv1652309122215222D          

 25 29  0  0  1  0            999 V2000
    2.5017    1.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    1.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    1.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    3.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    2.6318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    2.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767    2.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    2.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    3.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    3.7433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    3.5095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0771    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    4.0472    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  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
 15 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
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 12  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329198

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=N[C@@H]2CCC3=NC4=CC=CC=C4C(=O)N3C2=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H14N4O2/c24-18-11-5-1-3-7-13(11)21-17-15(22-18)9-10-16-20-14-8-4-2-6-12(14)19(25)23(16)17/h1-8,15H,9-10H2,(H,22,24)/t15-/m1/s1

> <INCHI_KEY>
QSYOIPMDADNFRO-OAHLLOKOSA-N

> <FORMULA>
C19H14N4O2

> <MOLECULAR_WEIGHT>
330.347

> <EXACT_MASS>
330.111675707

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5583562945779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(14R)-16-hydroxy-2,10,15,23-tetraazapentacyclo[12.9.0.0^{2,11}.0^{4,9}.0^{17,22}]tricosa-1(23),4,6,8,10,15,17,19,21-nonaen-3-one

> <JCHEM_LOGP>
2.8580161363333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.016043834484383

> <JCHEM_PKA_STRONGEST_BASIC>
4.6018285961818135

> <JCHEM_POLAR_SURFACE_AREA>
77.62

> <JCHEM_REFRACTIVITY>
96.2797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(14R)-16-hydroxy-2,10,15,23-tetraazapentacyclo[12.9.0.0^{2,11}.0^{4,9}.0^{17,22}]tricosa-1(23),4,6,8,10,15,17,19,21-nonaen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0329198 ((14r)-16-hydroxy-2,10,15,23-tetraazapentacyclo[12.9.0.0²,¹¹.0⁴,⁹.0¹⁷,²²]tricosa-1(23),4,6,8,10,15,17,19,21-nonaen-3-one)
Download
PDB for NP0329198 ((14r)-16-hydroxy-2,10,15,23-tetraazapentacyclo[12.9.0.0²,¹¹.0⁴,⁹.0¹⁷,²²]tricosa-1(23),4,6,8,10,15,17,19,21-nonaen-3-one)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0       4.670   2.271   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.616   3.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.141   3.274   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.721   1.848   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.246   1.636   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.192   2.851   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.612   4.278   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.087   4.490   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.507   5.916   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.982   6.128   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.036   4.913   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.511   5.124   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.757   3.782   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.237   3.534   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.912   2.029   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.554   1.557   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.696   2.592   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.371   4.097   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.095   4.568   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.192   6.105   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.150   6.859   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.454   6.988   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.931   6.551   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.877   7.766   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.403   7.555   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   12   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   10                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

Download
3D PDB for NP0329198 ((14r)-16-hydroxy-2,10,15,23-tetraazapentacyclo[12.9.0.0²,¹¹.0⁴,⁹.0¹⁷,²²]tricosa-1(23),4,6,8,10,15,17,19,21-nonaen-3-one)
Download
SMILES for NP0329198 ((14r)-16-hydroxy-2,10,15,23-tetraazapentacyclo[12.9.0.0²,¹¹.0⁴,⁹.0¹⁷,²²]tricosa-1(23),4,6,8,10,15,17,19,21-nonaen-3-one)
OC1=N[C@@H]2CCC3=NC4=CC=CC=C4C(=O)N3C2=NC2=CC=CC=C12
Download
INCHI for NP0329198 ((14r)-16-hydroxy-2,10,15,23-tetraazapentacyclo[12.9.0.0²,¹¹.0⁴,⁹.0¹⁷,²²]tricosa-1(23),4,6,8,10,15,17,19,21-nonaen-3-one)
InChI=1S/C19H14N4O2/c24-18-11-5-1-3-7-13(11)21-17-15(22-18)9-10-16-20-14-8-4-2-6-12(14)19(25)23(16)17/h1-8,15H,9-10H2,(H,22,24)/t15-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC19H14N4O2
Average Mass330.3470 Da
Monoisotopic Mass330.11168 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OC1=N[C@@H]2CCC3=NC4=CC=CC=C4C(=O)N3C2=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C19H14N4O2/c24-18-11-5-1-3-7-13(11)21-17-15(22-18)9-10-16-20-14-8-4-2-6-12(14)19(25)23(16)17/h1-8,15H,9-10H2,(H,22,24)/t15-/m1/s1
InChI KeyQSYOIPMDADNFRO-OAHLLOKOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Penicillium aurantiogriseumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzodiazepines  
Sub Class1,4-benzodiazepines  
Direct Parent1,4-benzodiazepines  
Alternative Parents
Substituents
  • 1,4-benzodiazepine
    • 

  • Pyridopyrimidine
    • 

  • Quinazoline
    • 

  • Pyrimidone
    • 

  • Pyridine
    • 

  • Pyrimidine
    • 

  • Imidolactam
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92290113  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]