NP-MRD: Showing NP-Card for Chaetomanone (NP0004355)

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Record Information

Version

2.0

Created at

2020-12-09 01:50:39 UTC

Updated at

2021-07-15 16:48:58 UTC

NP-MRD ID

NP0004355

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chaetomanone

Provided By

NPAtlas

Description

Methyl (7R,15S)-11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]Pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate 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. Chaetomanone is found in Chaetomium. Chaetomanone was first documented in 2002 (PMID: 12357398). Based on a literature review very few articles have been published on methyl (7R,15S)-11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]Pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118053D          

 67 73  0  0  0  0            999 V2000
   -5.7730    1.2262   -2.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 67 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242118053D          

 67 73  0  0  0  0            999 V2000
   -5.7730    1.2262   -2.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7829   -0.7197    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7242   -0.2097    3.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2589   -2.4373   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9501   -1.9100   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0  0  0  0
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 40 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C(=C1[H])C([H])([H])[H])C(=O)[C@@]13C([H])=C([H])[C@@]([H])(C(=O)[C@]1(O[H])C2=O)C1=C(O[H])C2=C(O[C@](C(=O)OC([H])([H])[H])(C([H])([H])C2=O)[C@]2([H])OC(=O)C([H])([H])C2([H])[H])C([H])=C1C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O12/c1-12-7-15-22(16(32)8-12)27(38)31(40)26(37)14-5-6-29(31,25(15)36)10-13-9-18-23(24(35)21(13)14)17(33)11-30(43-18,28(39)41-2)19-3-4-20(34)42-19/h5-9,14,19,32,35,40H,3-4,10-11H2,1-2H3/t14-,19-,29+,30-,31+/m1/s1

> <INCHI_KEY>
SXOFSFPEYSEIJC-VVQMKVEVSA-N

> <FORMULA>
C31H24O12

> <MOLECULAR_WEIGHT>
588.521

> <EXACT_MASS>
588.126776213

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
57.70147738114035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,7R,13R,15S)-11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-[(2R)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.0^{1,15}.0^{3,12}.0^{5,10}.0^{17,22}]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.359535766000001

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.499034030044488

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.90523323725203

> <JCHEM_PKA_STRONGEST_BASIC>
-4.709203217521375

> <JCHEM_POLAR_SURFACE_AREA>
190.8

> <JCHEM_REFRACTIVITY>
145.1086

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,7R,13R,15S)-11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-[(2R)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.0^{1,15}.0^{3,12}.0^{5,10}.0^{17,22}]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 73  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  9 10  2  0
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 41 42  2  0
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 43  5  1  0
 11  6  1  0
 20 15  1  0
 41 22  1  0
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 36 29  1  0
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 32 63  1  0
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 33 65  1  0
 35 66  1  0
 40 67  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.773   1.226  -2.523  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.629   0.487  -1.327  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.441  -0.105  -0.938  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.459   0.059  -1.740  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.289  -0.872   0.304  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.151  -2.114   0.218  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.603  -1.859   0.061  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.939  -2.286  -1.327  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.656  -2.720  -1.938  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.452  -2.861  -3.168  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.795  -2.916  -0.881  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.660  -0.045   1.490  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.655   1.014   1.734  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.919   2.161   2.161  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.242   0.705   1.459  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.930  -0.458   0.833  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.610  -0.731   0.584  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.406   0.129   0.944  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.072   1.308   1.580  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.235   1.611   1.844  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.669   2.763   2.476  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.059   2.316   2.020  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.856   1.623   3.105  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.479   0.510   2.756  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.846   0.241   1.343  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.754  -0.431   0.548  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.119  -0.537   1.250  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.420  -1.317   2.182  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.035  -0.426   0.110  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.070  -1.334  -0.070  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.936  -1.238  -1.138  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.048  -2.243  -1.301  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.763  -0.214  -2.042  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.737   0.690  -1.867  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.525   1.744  -2.760  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.858   0.600  -0.792  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.768   1.529  -0.573  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.370   2.231  -1.542  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.165   1.626   0.757  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.148   2.163   1.621  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.994   2.492   0.838  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.716   3.349   0.017  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.946  -1.352   0.455  0.00  0.00           O+0
HETATM   44  H   UNK     0      -6.098   2.255  -2.228  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.822   1.333  -3.080  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.591   0.829  -3.173  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.986  -2.691   1.170  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.199  -2.464   0.793  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.881  -0.779   0.169  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.669  -3.137  -1.354  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.417  -1.495  -1.943  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.624   0.473   1.254  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.783  -0.720   2.373  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.346  -1.660   0.083  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.104   3.473   2.803  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.680   3.269   2.353  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.873   2.064   4.080  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.724  -0.210   3.521  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.846  -0.163  -0.541  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.742  -1.505   0.728  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.181  -2.134   0.663  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.259  -2.437  -2.358  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.709  -3.181  -0.842  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.950  -1.910  -0.749  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.439  -0.138  -2.878  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.109   1.895  -3.572  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.916   2.514   1.118  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12   43                                             
CONECT    6    5    7   11   47                                             
CONECT    7    6    8   48   49                                             
CONECT    8    7    9   50   51                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    6                                                       
CONECT   12    5   13   52   53                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   43                                                  
CONECT   17   16   18   54                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   55                                                       
CONECT   22   19   23   41   56                                             
CONECT   23   22   24   57                                                  
CONECT   24   23   25   58                                                  
CONECT   25   24   26   27   39                                             
CONECT   26   25   18   59   60                                             
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31   61                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   62   63   64                                             
CONECT   33   31   34   65                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   66                                                       
CONECT   36   34   37   29                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   25                                             
CONECT   40   39   67                                                       
CONECT   41   39   42   22                                                  
CONECT   42   41                                                            
CONECT   43   16    5                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   17                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   30                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   35                                                            
CONECT   67   40                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

RDKit          3D

67 73  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
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 19 22  1  0
 22 23  1  0
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 25 26  1  0
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 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  2  0
 16 43  1  0
 43  5  1  0
 11  6  1  0
 20 15  1  0
 41 22  1  0
 26 18  1  0
 36 29  1  0
 39 25  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  6 47  1  1
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
 12 52  1  0
 12 53  1  0
 17 54  1  0
 21 55  1  0
 22 56  1  1
 23 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 30 61  1  0
 32 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
 40 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (7R,15S)-11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0,.0,.0,.0,]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylic acid	Generator

Chemical Formula

C₃₁H₂₄O₁₂

Average Mass

588.5210 Da

Monoisotopic Mass

588.12678 Da

IUPAC Name

methyl (1S,7R,13R,15S)-11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-[(2R)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.0^{1,15}.0^{3,12}.0^{5,10}.0^{17,22}]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]1(CC(=O)C2=C(O1)C=C1CC34C=CC(C(=O)[C@]3(O)C(=O)C3=C(O)C=C(C)C=C3C4=O)C1=C2O)C1CCC(=O)O1

InChI Identifier

InChI=1S/C31H24O12/c1-12-7-15-22(16(32)8-12)27(38)31(40)26(37)14-5-6-29(31,25(15)36)10-13-9-18-23(24(35)21(13)14)17(33)11-30(43-18,28(39)41-2)19-3-4-20(34)42-19/h5-9,14,19,32,35,40H,3-4,10-11H2,1-2H3/t14?,19?,29?,30-,31+/m1/s1

InChI Key

SXOFSFPEYSEIJC-VVQMKVEVSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Chaetomium	NPAtlas	12357398

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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Chromone
Naphthalene
Tetralin
1-benzopyran
Chromane
Benzopyran
Quinone
Aryl ketone
Aryl alkyl ketone
Cyclohexenone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Gamma butyrolactone
Dicarboxylic acid or derivatives
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Vinylogous acid
Carboxylic acid ester
Lactone
Ketone
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	2.76	ALOGPS
logP	3.36	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.91	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	190.8 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	145.11 m³·mol⁻¹	ChemAxon
Polarizability	57.7 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010138

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

139585894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kanokmedhakul S, Kanokmedhakul K, Phonkerd N, Soytong K, Kongsaeree P, Suksamrarn A: Antimycobacterial anthraquinone-chromanone compound and diketopiperazine alkaloid from the fungus Chaetomium globosum KMITL-N0802. Planta Med. 2002 Sep;68(9):834-6. doi: 10.1055/s-2002-34415. [PubMed:12357398 ]

Showing NP-Card for Chaetomanone (NP0004355)

MOL for NP0004355 (Chaetomanone)

3D MOL for NP0004355 (Chaetomanone)

3D SDF for NP0004355 (Chaetomanone)

3D-SDF for NP0004355 (Chaetomanone)

PDB for NP0004355 (Chaetomanone)

3D PDB for NP0004355 (Chaetomanone)

SMILES for NP0004355 (Chaetomanone)

INCHI for NP0004355 (Chaetomanone)

Structure for NP0004355 (Chaetomanone)

3D Structure for NP0004355 (Chaetomanone)