NP-MRD: Showing NP-Card for 10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione (NP0326609)

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Record Information

Version

2.0

Created at

2022-09-12 08:19:46 UTC

Updated at

2022-09-12 08:19:46 UTC

NP-MRD ID

NP0326609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione

Description

3-(Butan-2-yl)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-2,6,7,9a,10,13,13a,14-octahydro-1H-9-oxa-2-azahexaphene-1,14-dione 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 3-(butan-2-yl)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-2,6,7,9a,10,13,13a,14-octahydro-1H-9-oxa-2-azahexaphene-1,14-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122210192D          

 39 44  0  0  0  0            999 V2000
    9.7296    1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0739   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874   -1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    0.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    1.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    1.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987    1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -2.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -0.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -1.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    1.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    1.3588    0.0000 O   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
  3  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
  8  9  1  0  0  0  0
  9 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
  7 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
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END


  Mrv1652309122210192D          

 39 44  0  0  0  0            999 V2000
    9.7296    1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0739   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874   -1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    0.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    1.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    1.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987    1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -2.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -0.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -1.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    1.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    1.3588    0.0000 O   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
  3  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
  8  9  1  0  0  0  0
  9 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
  7 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
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0326609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1=CC2=CC3=C(C(O)=C2C(=O)N1C)C1=C(O)C2=C(OC4C(O)C=CC(O)C4C2=O)C(OC)=C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H31NO8/c1-5-12(2)16-11-14-10-13-6-7-15-21(19(13)24(34)20(14)30(37)31(16)3)25(35)23-26(36)22-17(32)8-9-18(33)28(22)39-29(23)27(15)38-4/h8-12,17-18,22,28,32-35H,5-7H2,1-4H3

> <INCHI_KEY>
TYKMOHZJXOSHLY-UHFFFAOYSA-N

> <FORMULA>
C30H31NO8

> <MOLECULAR_WEIGHT>
533.577

> <EXACT_MASS>
533.204966962

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.52292015129408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(butan-2-yl)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-2,6,7,9a,10,13,13a,14-octahydro-1H-9-oxa-2-azahexaphene-1,14-dione

> <JCHEM_LOGP>
4.273005780000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.081071051799153

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.626678451023049

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106258088013802

> <JCHEM_POLAR_SURFACE_AREA>
136.76000000000002

> <JCHEM_REFRACTIVITY>
146.5976

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      18.162   2.713   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.632   2.537   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.020   1.123   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.938  -0.113   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.490   0.947   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.878  -0.467   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.348  -0.643   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.737  -2.056   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.207  -2.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.289  -0.997   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.901   0.417   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.983   1.653   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.431   0.593   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.043   2.007   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.125   3.243   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      13.572   2.183   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      14.184   3.596   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.759  -1.173   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.841   0.063   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.453   1.477   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.311  -0.113   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.699  -1.526   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.617  -2.763   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.005  -4.176   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.923  -5.413   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.147  -2.586   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.065  -3.823   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.595  -3.646   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.169  -1.703   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.252  -0.467   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.722  -0.643   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.110  -2.056   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.196   0.593   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.416   2.007   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.946   2.183   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.558   3.596   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.864   0.947   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.393   1.123   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.005   2.537   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    5   17                                                  
CONECT   17   16                                                            
CONECT   18   10   19   26                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   38                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   18   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27    9                                                       
CONECT   29   22   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37   21   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

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Synonyms

Not Available

Chemical Formula

C₃₀H₃₁NO₈

Average Mass

533.5770 Da

Monoisotopic Mass

533.20497 Da

IUPAC Name

3-(butan-2-yl)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-2,6,7,9a,10,13,13a,14-octahydro-1H-9-oxa-2-azahexaphene-1,14-dione

Traditional Name

10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione

CAS Registry Number

Not Available

SMILES

CCC(C)C1=CC2=CC3=C(C(O)=C2C(=O)N1C)C1=C(O)C2=C(OC4C(O)C=CC(O)C4C2=O)C(OC)=C1CC3

InChI Identifier

InChI=1S/C30H31NO8/c1-5-12(2)16-11-14-10-13-6-7-15-21(19(13)24(34)20(14)30(37)31(16)3)25(35)23-26(36)22-17(32)8-9-18(33)28(22)39-29(23)27(15)38-4/h8-12,17-18,22,28,32-35H,5-7H2,1-4H3

InChI Key

TYKMOHZJXOSHLY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
Phenanthrene
Naphthopyran
Chromone
1-naphthol
Isoquinolone
Isoquinoline
Naphthalene
Anisole
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyridinone
Benzenoid
Pyran
Pyridine
Heteroaromatic compound
Vinylogous acid
Lactam
Ketone
Secondary alcohol
Azacycle
Oxacycle
Ether
Polyol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	4.27	ChemAxon
pKa (Strongest Acidic)	7.63	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	146.6 m³·mol⁻¹	ChemAxon
Polarizability	57.52 Å³	ChemAxon
Number of Rings	6	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

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

78392755

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione (NP0326609)

MOL for NP0326609 (10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

3D MOL for NP0326609 (10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

3D SDF for NP0326609 (10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

3D-SDF for NP0326609 (10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

PDB for NP0326609 (10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

3D PDB for NP0326609 (10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

SMILES for NP0326609 (10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

INCHI for NP0326609 (10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

Structure for NP0326609 (10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

3D Structure for NP0326609 (10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)