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Showing NP-Card for FD-594 aglycone (NP0333311)

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Record Information
Version2.0
Created at2024-05-28 17:19:16 UTC
Updated at2024-11-01 01:36:08 UTC
NP-MRD IDNP0333311
Natural Product DOIhttps://doi.org/10.57994/2670
Secondary Accession NumbersNone
Natural Product Identification
Common NameFD-594 aglycone
DescriptionFD-594agricon 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 FD-594agricon.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333311 (FD-594 aglycone)


  Mrv2104 02092319552D          

 39 44  0  0  1  0            999 V2000
    6.6992   -4.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879   -4.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910   -1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5188   -0.9342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0271   -0.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3383   -0.8395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6662   -0.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301   -1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940   -2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662   -3.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135   -2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609   -1.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2722   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7639   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4361   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9278   -4.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6166   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2887   -4.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3053   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9775   -4.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6496   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9775   -0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6827   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466   -3.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -3.3946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0767   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 26  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 29  2  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36  3  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
Download

3D MOL for NP0333311 (FD-594 aglycone)

Download
3D SDF for NP0333311 (FD-594 aglycone)

  Mrv2104 02092319552D          

 39 44  0  0  1  0            999 V2000
    6.6992   -4.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879   -4.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910   -1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5188   -0.9342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0271   -0.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3383   -0.8395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6662   -0.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301   -1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940   -2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662   -3.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135   -2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609   -1.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2722   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7639   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4361   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9278   -4.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6166   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2887   -4.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3053   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9775   -4.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6496   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9775   -0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6827   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466   -3.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -3.3946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0767   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 26  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 29  2  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36  3  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333311

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@@H]1CC2=C(C(=O)O1)C(O)=C1C(=C2)[C@H](O)[C@@H](O)C2=C1C(O)=C1C(=O)C3=C(OC1=C2OC)C=CC(O)=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O11/c1-3-4-10-7-9-8-11-15(22(32)14(9)28(36)38-10)17-18(25(35)20(11)30)26(37-2)27-19(24(17)34)23(33)16-13(39-27)6-5-12(29)21(16)31/h5-6,8,10,20,25,29-32,34-35H,3-4,7H2,1-2H3/t10-,20+,25+/m1/s1

> <INCHI_KEY>
RBJJDEUAQRKCOH-MVCKLYROSA-N

> <FORMULA>
C28H24O11

> <MOLECULAR_WEIGHT>
536.489

> <EXACT_MASS>
536.131861593

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
54.17486414596921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,7S)-6,7,12,13,15,16-hexahydroxy-8-methoxy-3-propyl-1,3,4,6,7,14-hexahydro-2,9-dioxahexaphene-1,14-dione

> <JCHEM_LOGP>
4.825274246999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.662137849586822

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.965456823966603

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5715924724485073

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
136.22119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,7S)-6,7,12,13,15,16-hexahydroxy-8-methoxy-3-propyl-3,4,6,7-tetrahydro-2,9-dioxahexaphene-1,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333311 (FD-594 aglycone)
Download
PDB for NP0333311 (FD-594 aglycone)
HEADER    PROTEIN                                 09-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-FEB-23         0                                  
HETATM    1  O   UNK     0      12.505  -8.633   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.587  -7.397   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.057  -7.573   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.199  -5.983   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.281  -4.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.893  -3.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.423  -3.157   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.035  -1.744   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.117  -0.507   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.565  -1.567   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.177  -0.154   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.483  -2.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.871  -4.217   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.789  -5.453   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.177  -6.867   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.319  -5.277   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.931  -3.864   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.460  -3.687   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.378  -4.923   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.908  -4.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.826  -5.983   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.214  -7.397   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.132  -8.633   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.684  -7.573   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.072  -8.986   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.766  -6.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.237  -6.513   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.625  -7.927   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.013  -2.627   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.625  -1.214   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      17.707   0.023   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.341  -4.393   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.729  -5.807   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.647  -7.043   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.752  -4.923   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.140  -6.337   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.610  -6.513   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.692  -5.277   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.162  -5.453   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   36                                                       
CONECT    4    2    5   33                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   29                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   27                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   19   24   27                                                  
CONECT   27   26   16   28                                                  
CONECT   28   27                                                            
CONECT   29   17   12   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32    7   13   33                                                  
CONECT   33   32    4   34                                                  
CONECT   34   33                                                            
CONECT   35    5   36                                                       
CONECT   36   35    3   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

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3D PDB for NP0333311 (FD-594 aglycone)
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SMILES for NP0333311 (FD-594 aglycone)
CCC[C@@H]1CC2=C(C(=O)O1)C(O)=C1C(=C2)[C@H](O)[C@@H](O)C2=C1C(O)=C1C(=O)C3=C(OC1=C2OC)C=CC(O)=C3O
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INCHI for NP0333311 (FD-594 aglycone)
InChI=1S/C28H24O11/c1-3-4-10-7-9-8-11-15(22(32)14(9)28(36)38-10)17-18(25(35)20(11)30)26(37-2)27-19(24(17)34)23(33)16-13(39-27)6-5-12(29)21(16)31/h5-6,8,10,20,25,29-32,34-35H,3-4,7H2,1-2H3/t10-,20+,25+/m1/s1
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SynonymsNot Available
Chemical FormulaC28H24O11
Average Mass536.4890 Da
Monoisotopic Mass536.13186 Da
IUPAC Name(3R,6S,7S)-6,7,12,13,15,16-hexahydroxy-8-methoxy-3-propyl-1,3,4,6,7,14-hexahydro-2,9-dioxahexaphene-1,14-dione
Traditional Name(3R,6S,7S)-6,7,12,13,15,16-hexahydroxy-8-methoxy-3-propyl-3,4,6,7-tetrahydro-2,9-dioxahexaphene-1,14-dione
CAS Registry NumberNot Available
SMILES
CCC[C@@H]1CC2=C(C(=O)O1)C(O)=C1C(=C2)[C@H](O)[C@@H](O)C2=C1C(O)=C1C(=O)C3=C(OC1=C2OC)C=CC(O)=C3O
InChI Identifier
InChI=1S/C28H24O11/c1-3-4-10-7-9-8-11-15(22(32)14(9)28(36)38-10)17-18(25(35)20(11)30)26(37-2)27-19(24(17)34)23(33)16-13(39-27)6-5-12(29)21(16)31/h5-6,8,10,20,25,29-32,34-35H,3-4,7H2,1-2H3/t10-,20+,25+/m1/s1
InChI KeyRBJJDEUAQRKCOH-MVCKLYROSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)wzhang@scsio.ac.cnSouth China Sea Institute of Oceanology, CASWenjun Zhang2024-05-28View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)wzhang@scsio.ac.cnSouth China Sea Institute of Oceanology, CASWenjun Zhang2024-05-28View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
SCSIO 40068
      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.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzopyrans  
Sub Class1-benzopyrans  
Direct ParentXanthones  
Alternative Parents
Substituents
  • Naphthopyranone
    • 

  • Xanthone
    • 

  • Naphthopyran
    • 

  • Phenanthrene
    • 

  • Chromone
    • 

  • 1-naphthol
    • 

  • Naphthalene
    • 

  • 2-benzopyran
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Pyranone
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.83ChemAxon
pKa (Strongest Acidic)7.97ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area183.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity136.22 m³·mol⁻¹ChemAxon
Polarizability54.17 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID75548369  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15867433  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available