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Showing NP-Card for Morindaparvin A (NP0051625)

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Record Information
Version2.0
Created at2022-04-27 22:55:30 UTC
Updated at2022-04-27 22:55:30 UTC
NP-MRD IDNP0051625
Secondary Accession NumbersNone
Natural Product Identification
Common NameMorindaparvin A
Description2H,6H,11H-anthra[1,2-d][1,3]dioxole-6,11-dione, also known as 1,2-methylenedioxyanthraquinone, belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Morindaparvin A is found in Aristolochia heterophylla Hemsl , Aristolochia kaempferi, Damnacanthus officinarum and Morinda parvifolia . 2H,6H,11H-anthra[1,2-d][1,3]dioxole-6,11-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0051625 (Morindaparvin A)


  Mrv1533004231522062D          

 19 22  0  0  0  0            999 V2000
    3.0063   -4.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -2.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -1.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -0.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -1.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327   -1.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245   -2.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236   -3.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -3.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -3.1040    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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 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
  2 19  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
Download

3D MOL for NP0051625 (Morindaparvin A)

     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.2330   -2.8120   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -1.6079   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -0.5963   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -0.9122   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    0.0753   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207    1.3887    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    1.7194    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    0.7229    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    1.1010    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    2.2958    0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    0.1090   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -1.2205   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -2.1839   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -1.8282   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -0.5074   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    0.4835   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.7137    0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    1.4390    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    0.1681   -0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -1.9381   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148   -0.1902   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    2.1231    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    2.7609    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -3.2193   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -2.6052   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    1.3199    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.2010    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 12  2  1  0
  8  3  1  0
 12 11  1  0
 15 16  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 18 26  1  0
 18 27  1  0
 14 25  1  0
 13 24  1  0
M  END
Download

3D SDF for NP0051625 (Morindaparvin A)


  Mrv1533004231522062D          

 19 22  0  0  0  0            999 V2000
    3.0063   -4.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -2.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -1.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -0.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -1.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327   -1.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245   -2.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236   -3.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -3.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -3.1040    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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 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
  2 19  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1C2=CC=CC=C2C(=O)C2=C3OCOC3=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H8O4/c16-13-8-3-1-2-4-9(8)14(17)12-10(13)5-6-11-15(12)19-7-18-11/h1-6H,7H2

> <INCHI_KEY>
YBXYYSSRAZPEGN-UHFFFAOYSA-N

> <FORMULA>
C15H8O4

> <MOLECULAR_WEIGHT>
252.225

> <EXACT_MASS>
252.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.848496462958895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2H,6H,11H-anthra[1,2-d][1,3]dioxole-6,11-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.541939542333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.446673320642912

> <JCHEM_PKA_STRONGEST_BASIC>
-4.778715285544637

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
66.9179

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morindaparvin A

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0051625 (Morindaparvin A)

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PDB for NP0051625 (Morindaparvin A)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0       5.612  -7.593   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.078  -6.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.039  -4.987   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.535  -5.318   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.497  -4.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.963  -2.713   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.467  -2.382   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.505  -3.520   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.009  -3.189   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.475  -1.721   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.048  -4.326   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.552  -3.996   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.313  -2.657   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.821  -2.967   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.992  -4.497   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.590  -5.133   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.124  -6.601   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.620  -6.932   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.582  -5.794   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    2   11                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   44    0
END

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3D PDB for NP0051625 (Morindaparvin A)
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SMILES for NP0051625 (Morindaparvin A)
O=C1C2=CC=CC=C2C(=O)C2=C3OCOC3=CC=C12
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INCHI for NP0051625 (Morindaparvin A)
InChI=1S/C15H8O4/c16-13-8-3-1-2-4-9(8)14(17)12-10(13)5-6-11-15(12)19-7-18-11/h1-6H,7H2
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View in JSmol
Synonyms
ValueSource
1,2-MethylenedioxyanthraquinoneKegg
Chemical FormulaC15H8O4
Average Mass252.2250 Da
Monoisotopic Mass252.04226 Da
IUPAC Name2H,6H,11H-anthra[1,2-d][1,3]dioxole-6,11-dione
Traditional Namemorindaparvin A
CAS Registry NumberNot Available
SMILES
O=C1C2=CC=CC=C2C(=O)C2=C3OCOC3=CC=C12
InChI Identifier
InChI=1S/C15H8O4/c16-13-8-3-1-2-4-9(8)14(17)12-10(13)5-6-11-15(12)19-7-18-11/h1-6H,7H2
InChI KeyYBXYYSSRAZPEGN-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
Aristolochia heterophylla HemslPlant
Aristolochia kaempferiLOTUS Database
Damnacanthus officinarumLOTUS Database
Morinda parvifoliaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassAnthracenes  
Sub ClassAnthraquinones  
Direct ParentAnthraquinones  
Alternative Parents
Substituents
  • Anthraquinone
    • 

  • 9,10-anthraquinone
    • 

  • Benzodioxole
    • 

  • Aryl ketone
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP2.37ALOGPS
logP2.54ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)14.45ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.92 m³·mol⁻¹ChemAxon
Polarizability24.85 ųChemAxon
Number of Rings4ChemAxon
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 IDC00002843  
Chemspider IDNot Available
KEGG Compound IDC10374  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73072  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available