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Showing NP-Card for Damirone A (NP0078427)

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Record Information
Version2.0
Created at2022-04-28 23:30:44 UTC
Updated at2022-04-28 23:30:44 UTC
NP-MRD IDNP0078427
Secondary Accession NumbersNone
Natural Product Identification
Common NameDamirone A
DescriptionDamirone A belongs to the class of organic compounds known as pyrrolo[4,3,2-de]quinolines. These are organic heterocyclic compounds with a structure based on the Pyrrolo[4,3,2-de]quinoline skeleton. Damirone A is found in Zyzzya fuliginosa. Based on a literature review very few articles have been published on Damirone A.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0078427 (Damirone A)


  Mrv1652304292201302D          

 16 18  0  0  0  0            999 V2000
   -0.5821   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -0.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -1.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -2.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    0.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.8340    0.0000 C   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
  3  4  1  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
Download

3D MOL for NP0078427 (Damirone A)

     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.4138    0.6359    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629   -0.0185   -0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -1.3639   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -2.1427   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -1.3432   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -1.6590   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -0.5223   -0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -0.3840    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    0.5055    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -0.0025   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    0.7332    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    2.0729    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    2.7171    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    3.9697    0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    1.9595    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    2.4886    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    1.4087    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368    1.0681   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227   -0.1675    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.3512   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -1.9082   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -2.7140    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -2.9162   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678   -2.6313   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130    0.4583    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201   -0.2060   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -1.2983    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786    2.6113    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15  9  1  0
  9 10  2  0
  9  7  1  0
 10  5  1  0
 10 11  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  6 24  1  0
  4 22  1  0
  4 23  1  0
  3 20  1  0
  3 21  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
 12 28  1  0
M  END
Download

3D SDF for NP0078427 (Damirone A)


  Mrv1652304292201302D          

 16 18  0  0  0  0            999 V2000
   -0.5821   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -0.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -1.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -2.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    0.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.8340    0.0000 C   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
  3  4  1  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=C2CCN(C)C3=CC(=O)C(=O)C1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O2/c1-13-4-3-7-6-14(2)11-10(7)8(13)5-9(15)12(11)16/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
NWBAIJSXHACZNH-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O2

> <MOLECULAR_WEIGHT>
216.24

> <EXACT_MASS>
216.089877634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.649813329220542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,7-dimethyl-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8-triene-10,11-dione

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.8946494900000006

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.317026649702562

> <JCHEM_POLAR_SURFACE_AREA>
42.31

> <JCHEM_REFRACTIVITY>
62.62670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7-dimethyl-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8-triene-10,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0078427 (Damirone A)

Download
PDB for NP0078427 (Damirone A)
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  C   UNK     0      -1.087  -0.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.926  -2.412   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.481  -3.038   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.727  -2.133   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.566  -0.601   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.295   0.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.541  -0.880   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.948  -0.254   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.380  -2.412   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.626  -3.317   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.973  -3.038   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.497  -4.503   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.957  -4.503   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.402  -5.748   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.159   0.025   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.002   1.557   0.000  0.00  0.00           C+0
CONECT    1    2   15                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    3                                                       
CONECT   14   12                                                            
CONECT   15    5    1   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

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3D PDB for NP0078427 (Damirone A)
Download
SMILES for NP0078427 (Damirone A)
CN1C=C2CCN(C)C3=CC(=O)C(=O)C1=C23
Download
INCHI for NP0078427 (Damirone A)
InChI=1S/C12H12N2O2/c1-13-4-3-7-6-14(2)11-10(7)8(13)5-9(15)12(11)16/h5-6H,3-4H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H12N2O2
Average Mass216.2400 Da
Monoisotopic Mass216.08988 Da
IUPAC Name2,7-dimethyl-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8-triene-10,11-dione
Traditional Name2,7-dimethyl-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8-triene-10,11-dione
CAS Registry NumberNot Available
SMILES
CN1C=C2CCN(C)C3=CC(=O)C(=O)C1=C23
InChI Identifier
InChI=1S/C12H12N2O2/c1-13-4-3-7-6-14(2)11-10(7)8(13)5-9(15)12(11)16/h5-6H,3-4H2,1-2H3
InChI KeyNWBAIJSXHACZNH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Zyzzya fuliginosa-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolo[4,3,2-de]quinolines. These are organic heterocyclic compounds with a structure based on the Pyrrolo[4,3,2-de]quinoline skeleton.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassQuinolines and derivatives  
Sub ClassPyrroloquinolines  
Direct ParentPyrrolo[4,3,2-de]quinolines  
Alternative Parents
Substituents
  • Pyrrolo[4,3,2-de]quinoline
    • 

  • Indole or derivatives
    • 

  • Aryl ketone
    • 

  • Aralkylamine
    • 

  • N-methylpyrrole
    • 

  • Substituted pyrrole
    • 

  • Pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Ketone
    • 

  • Tertiary amine
    • 

  • Tertiary aliphatic amine
    • 

  • Cyclic ketone
    • 

  • Enamine
    • 

  • Azacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • 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
logP1.37ALOGPS
logP0.89ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.31 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity62.63 m³·mol⁻¹ChemAxon
Polarizability22.65 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00042448  
Chemspider ID2841  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2946  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References