NP-MRD: Showing NP-Card for (1s,17s,19s,27s)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaen-27-yl acetate (NP0279532)

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Record Information

Version

2.0

Created at

2022-09-09 04:57:15 UTC

Updated at

2022-09-09 04:57:15 UTC

NP-MRD ID

NP0279532

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,17s,19s,27s)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaen-27-yl acetate

Description

Acremoxanthone G belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on Acremoxanthone G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092206572D          

 42 48  0  0  1  0            999 V2000
   -0.2625    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -0.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    0.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    1.2947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1776    1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    1.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    3.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    2.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    2.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    3.6584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    2.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2885    2.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    3.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    4.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    3.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4407    2.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    1.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2468    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    1.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4754    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109    2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834    2.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739    2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1093    3.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2013    2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    3.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918    2.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    3.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  2  0  0  0  0
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  6 13  1  0  0  0  0
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 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 25 42  2  0  0  0  0
 20 42  1  0  0  0  0
M  END

     RDKit          3D

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   -2.8780    0.8965   -0.5990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9056    0.0707    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8020   -0.7417   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099   -1.4673    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6992   -2.3617   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370   -1.3961    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -0.5764    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512   -0.4983    3.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2673   -1.3484    1.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7674   -0.6244    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -1.1949    1.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -0.2330    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -0.4763    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -1.1071    2.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -0.0831    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969    1.3903   -4.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1275    1.9616   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -0.7945   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3653   -1.7288   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 59  1  0
M  END


  Mrv1652309092206572D          

 42 48  0  0  1  0            999 V2000
   -0.2625    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3834    2.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739    2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1093    3.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2013    2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    3.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2903    3.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  1  0  0  0
  5 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 25 42  2  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C2=CC(C)=CC(O)=C2C(=O)[C@@]2(O)C(=O)[C@H]3C=C[C@@]12CC1=C3C(O)=C2C(OC3=CC=C(O)C(O)=C3C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H22O11/c1-11-7-15-21(17(34)8-11)28(39)31(40)27(38)14-5-6-30(31,29(15)41-12(2)32)10-13-9-19-23(25(36)20(13)14)26(37)22-18(42-19)4-3-16(33)24(22)35/h3-9,14,29,33-36,40H,10H2,1-2H3/t14-,29-,30+,31-/m0/s1

> <INCHI_KEY>
KWGNWEQVHFANMQ-VACYWLGUSA-N

> <FORMULA>
C31H22O11

> <MOLECULAR_WEIGHT>
570.506

> <EXACT_MASS>
570.116211528

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
56.91438242480883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,17S,19S,27S)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,26}]nonacosa-3,5(14),7(12),8,10,15,21(26),22,24,28-decaen-27-yl acetate

> <JCHEM_LOGP>
5.099559292333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.369231060264697

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7957927879961115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7592318909186697

> <JCHEM_POLAR_SURFACE_AREA>
187.88999999999996

> <JCHEM_REFRACTIVITY>
145.9241

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,17S,19S,27S)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,26}]nonacosa-3,5(14),7(12),8,10,15,21(26),22,24,28-decaen-27-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.490   0.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.964  -0.101   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.250  -1.614   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.131   0.904   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.844   2.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.331   2.825   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   1.749   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.253   2.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.354   1.088   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.634   3.656   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.533   4.733   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.914   6.225   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.050   4.317   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.185   5.338   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.798   6.829   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.758   5.046   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.272   4.761   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.712   6.458   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.957   7.800   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.386   6.538   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.556   5.365   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.537   3.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.135   3.374   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.689   2.641   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.061   3.576   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.250   2.598   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.692   3.138   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.881   2.160   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.323   2.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.512   1.722   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.954   2.262   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.207   3.781   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.649   4.322   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.018   4.760   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.271   6.279   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.576   4.219   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.387   5.198   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.640   6.717   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.945   4.657   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.756   5.636   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.008   7.155   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.314   5.095   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   23                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    5   16   24                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   42                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   27   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   25   20                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₂O₁₁

Average Mass

570.5060 Da

Monoisotopic Mass

570.11621 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C2=CC(C)=CC(O)=C2C(=O)[C@@]2(O)C(=O)[C@H]3C=C[C@@]12CC1=C3C(O)=C2C(OC3=CC=C(O)C(O)=C3C2=O)=C1

InChI Identifier

InChI=1S/C31H22O11/c1-11-7-15-21(17(34)8-11)28(39)31(40)27(38)14-5-6-30(31,29(15)41-12(2)32)10-13-9-19-23(25(36)20(13)14)26(37)22-18(42-19)4-3-16(33)24(22)35/h3-9,14,29,33-36,40H,10H2,1-2H3/t14-,29-,30+,31-/m0/s1

InChI Key

KWGNWEQVHFANMQ-VACYWLGUSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

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

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

132839271

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,17s,19s,27s)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaen-27-yl acetate (NP0279532)

MOL for NP0279532 ((1s,17s,19s,27s)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaen-27-yl acetate)

3D MOL for NP0279532 ((1s,17s,19s,27s)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaen-27-yl acetate)

3D SDF for NP0279532 ((1s,17s,19s,27s)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaen-27-yl acetate)

3D-SDF for NP0279532 ((1s,17s,19s,27s)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaen-27-yl acetate)

PDB for NP0279532 ((1s,17s,19s,27s)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaen-27-yl acetate)

3D PDB for NP0279532 ((1s,17s,19s,27s)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaen-27-yl acetate)

SMILES for NP0279532 ((1s,17s,19s,27s)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaen-27-yl acetate)

INCHI for NP0279532 ((1s,17s,19s,27s)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaen-27-yl acetate)

Structure for NP0279532 ((1s,17s,19s,27s)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaen-27-yl acetate)

3D Structure for NP0279532 ((1s,17s,19s,27s)-10,11,15,19,22-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaen-27-yl acetate)