NP-MRD: Showing NP-Card for Moniliquinone (NP0025834)

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Record Information

Version

2.0

Created at

2021-06-19 17:51:03 UTC

Updated at

2021-06-29 23:51:01 UTC

NP-MRD ID

NP0025834

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Moniliquinone

Provided By

JEOL Database JEOL Logo

Description

Moniliquinone is found in Dendrobium monilifprme. Moniliquinone was first documented in 2014 (PMID: 24316097). Based on a literature review very few articles have been published on Moniliformediquinone (PMID: 27612633).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119513D          

 32 34  0  0  0  0            999 V2000
    2.6261   -3.8999   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -2.5853   -2.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -1.6964   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.7413   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.2277    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    0.7345    0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    0.4454    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -0.6028    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -0.5576    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    0.5290    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.6039    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    2.7402    2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4231    3.7773    2.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    3.8487    2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    4.8070    2.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    5.8184    3.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    2.8541    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    3.1163    0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    1.5904    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -1.7603   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -2.7015   -0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944   -4.3067   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839   -4.5418   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -3.9169   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -0.6851   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -1.3763    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    0.5424    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    4.4863    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    6.4228    3.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    6.4769    3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 30  1  0  0  0  0
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M  END

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.6261   -3.8999   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5391   -0.7413   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.2277    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    0.7345    0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    0.4454    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3001    5.8184    3.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    2.8541    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    3.1163    0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    1.5904    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -1.7603   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -2.7015   -0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1598   -1.3763    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0611    4.4863    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    6.4228    3.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    6.4769    3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0
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  4  3  2  0
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M  END


  Mrv1652306192119513D          

 32 34  0  0  0  0            999 V2000
    2.6261   -3.8999   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -2.5853   -2.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -1.6964   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.7413   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.2277    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    0.7345    0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    0.4454    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -0.6028    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5538    2.7402    2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4231    3.7773    2.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    3.8487    2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    4.8070    2.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    5.8184    3.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025834

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2C(=O)C([H])=C(OC([H])([H])[H])C(=O)C2=C2C(=O)C([H])=C(OC([H])([H])[H])C(=O)C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O6/c1-21-11-6-10(18)13-8(15(11)19)4-3-7-9(17)5-12(22-2)16(20)14(7)13/h3-6H,1-2H3

> <INCHI_KEY>
FIASOBUPPNUQRV-UHFFFAOYSA-N

> <FORMULA>
C16H10O6

> <MOLECULAR_WEIGHT>
298.25

> <EXACT_MASS>
298.047738042

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.849476294499446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethoxy-1,4,5,8-tetrahydrophenanthrene-1,4,5,8-tetrone

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
0.7473961680000001

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.928503289477678

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.16744054827882

> <JCHEM_PKA_STRONGEST_BASIC>
3.4702452324059823

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
79.7456

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethoxyphenanthrene-1,4,5,8-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.6261   -3.8999   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1703    6.4769    3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    5.3836    4.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0
  2  1  1  0
 15 16  1  0
 20  7  2  0
 16 17  1  0
  9 27  1  0
 10 28  1  0
 14 29  1  0
  4 26  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.626  -3.900  -2.182  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.171  -2.585  -2.206  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.703  -1.696  -1.249  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.539  -0.741  -0.830  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.161   0.228   0.208  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.014   0.735   0.922  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.724   0.445   0.443  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.856  -0.603   0.132  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.477  -0.558   0.565  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.932   0.529   1.312  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.074   1.604   1.571  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.554   2.740   2.377  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.714   2.809   2.760  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.423   3.777   2.757  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.642   3.849   2.202  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.599   4.807   2.464  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.300   5.818   3.417  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.998   2.854   1.142  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.804   3.116   0.258  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.236   1.590   1.093  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.320  -1.760  -0.669  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.557  -2.701  -0.851  0.00  0.00           O+0
HETATM   23  H   UNK     0       2.594  -4.307  -1.166  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.284  -4.542  -2.776  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.640  -3.917  -2.655  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.561  -0.685  -1.187  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.160  -1.376   0.339  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.960   0.542   1.674  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.061   4.486   3.490  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.447   6.423   3.091  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.170   6.477   3.494  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.117   5.384   4.404  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3    1                                                       
CONECT    3    4   21    2                                                  
CONECT    4    5    3   26                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20                                                  
CONECT    8    9   21    7                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   20   12                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15   29                                                  
CONECT   15   14   18   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   30   31   32                                             
CONECT   18   20   19   15                                                  
CONECT   19   18                                                            
CONECT   20   11   18    7                                                  
CONECT   21    8    3   22                                                  
CONECT   22   21                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    4                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   14                                                            
CONECT   30   17                                                            
CONECT   31   17                                                            
CONECT   32   17                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

RDKit          3D

32 34  0  0  0  0  0  0  0  0999 V2000
    2.6261   -3.8999   -2.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -2.5853   -2.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -1.6964   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.7413   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.2277    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    0.7345    0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    0.4454    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -0.6028    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -0.5576    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    0.5290    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    1.6039    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    2.7402    2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    2.8095    2.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    3.7773    2.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    3.8487    2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    4.8070    2.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    5.8184    3.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    2.8541    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    3.1163    0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    1.5904    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -1.7603   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -2.7015   -0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944   -4.3067   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839   -4.5418   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -3.9169   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -0.6851   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -1.3763    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    0.5424    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    4.4863    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    6.4228    3.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    6.4769    3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    5.3836    4.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 20 11  1  0
  8 21  1  0
  7  5  1  0
  5  4  1  0
  4  3  2  0
  3 21  1  0
 20 18  1  0
 21 22  2  0
 11 12  1  0
  5  6  2  0
 12 14  1  0
 12 13  2  0
 14 15  2  0
 18 19  2  0
 15 18  1  0
  3  2  1  0
  8  7  1  0
  2  1  1  0
 15 16  1  0
 20  7  2  0
 16 17  1  0
  9 27  1  0
 10 28  1  0
 14 29  1  0
  4 26  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
M  END

View in JSmol

Synonyms

Value	Source
2,6-Dimethoxy-1,4,5,8-phenanthrenetetrone	MeSH

Chemical Formula

C₁₆H₁₀O₆

Average Mass

298.2500 Da

Monoisotopic Mass

298.04774 Da

IUPAC Name

2,6-dimethoxy-1,4,5,8-tetrahydrophenanthrene-1,4,5,8-tetrone

Traditional Name

2,6-dimethoxyphenanthrene-1,4,5,8-tetrone

CAS Registry Number

Not Available

SMILES

[H]C1=C2C(=O)C([H])=C(OC([H])([H])[H])C(=O)C2=C2C(=O)C([H])=C(OC([H])([H])[H])C(=O)C2=C1[H]

InChI Identifier

InChI=1S/C16H10O6/c1-21-11-6-10(18)13-8(15(11)19)4-3-7-9(17)5-12(22-2)16(20)14(7)13/h3-6H,1-2H3

InChI Key

FIASOBUPPNUQRV-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dendrobium monilifprme	JEOL database	Lin, T.-H., et al, J. Nat. Prod. 64, 1084 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
Naphthalene
Phenol ether
Anisole
Alkyl aryl ether
Vinylogous ester
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.33	ALOGPS
logP	0.75	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.17	ChemAxon
pKa (Strongest Basic)	3.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.74 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.75 m³·mol⁻¹	ChemAxon
Polarizability	28.85 Å³	ChemAxon
Number of Rings	3	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

8532756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10357307

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tseng TH, Lin WL, Chen ZH, Lee YJ, Shie MS, Lee KF, Shen CH, Kuo HC: Moniliformediquinone as a potential therapeutic agent, inactivation of hepatic stellate cell and inhibition of liver fibrosis in vivo. J Transl Med. 2016 Sep 9;14:263. doi: 10.1186/s12967-016-1022-6. [PubMed:27612633 ]
Hsu JL, Lee YJ, Leu WJ, Dong YS, Pan SL, Uang BJ, Guh JH: Moniliformediquinone induces in vitro and in vivo antitumor activity through glutathione involved DNA damage response and mitochondrial stress in human hormone refractory prostate cancer. J Urol. 2014 May;191(5):1429-38. doi: 10.1016/j.juro.2013.11.102. Epub 2013 Dec 6. [PubMed:24316097 ]
Lin, T.-H., et al. (2001). Lin, T.-H., et al, J. Nat. Prod. 64, 1084 (2001). J. Nat. Prod..

Showing NP-Card for Moniliquinone (NP0025834)

MOL for NP0025834 (Moniliquinone)

3D MOL for NP0025834 (Moniliquinone)

3D SDF for NP0025834 (Moniliquinone)

3D-SDF for NP0025834 (Moniliquinone)

PDB for NP0025834 (Moniliquinone)

3D PDB for NP0025834 (Moniliquinone)

SMILES for NP0025834 (Moniliquinone)

INCHI for NP0025834 (Moniliquinone)

Structure for NP0025834 (Moniliquinone)

3D Structure for NP0025834 (Moniliquinone)