NP-MRD: Showing NP-Card for (6s,6ar,10as,14r)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione (NP0261649)

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Record Information

Version

2.0

Created at

2022-09-08 04:09:31 UTC

Updated at

2022-09-08 04:09:31 UTC

NP-MRD ID

NP0261649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6s,6ar,10as,14r)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione

Description

CHEMBL499011 belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. (6s,6ar,10as,14r)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione is found in Corymbia scabrida. Based on a literature review very few articles have been published on CHEMBL499011.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206092D          

 49 53  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 14  8  1  0
 30 16  1  0
 46 11  1  0
 19 13  1  0
 43 34  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
 10 61  1  0
 46 98  1  6
 47 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
 49103  1  0
 49104  1  0
 49105  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 44 92  1  0
 44 93  1  0
 44 94  1  0
 45 95  1  0
 45 96  1  0
 45 97  1  0
 17 62  1  0
 18 63  1  1
 23 72  1  1
 24 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 19 64  1  6
 20 65  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
M  END


  Mrv1652309082206092D          

 49 53  0  0  1  0            999 V2000
    7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 18 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 35 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)C1=C(O)C2=C(OC3=C([C@@H]2C(C)C)C(=O)C(C)(C)C(=O)C3(C)C)C2=C1O[C@@]1(O)[C@@H](C(O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O9/c1-14-15-16-17-20(41)23-28(42)24-21(18(2)3)26-31(43)36(6,7)34(45)38(10,11)33(26)48-29(24)25-22(19(4)5)27-32(44)37(8,9)35(46)39(12,13)40(27,47)49-30(23)25/h18-19,21-22,27,32,42,44,47H,14-17H2,1-13H3/t21-,22-,27-,32?,40+/m1/s1

> <INCHI_KEY>
LSRMQOHHJSQPQG-PMDINLICSA-N

> <FORMULA>
C40H56O9

> <MOLECULAR_WEIGHT>
680.879

> <EXACT_MASS>
680.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
76.31841165860862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,6aR,10aS,14R)-12-hexanoyl-7,10a,13-trihydroxy-2,2,4,4,8,8,10,10-octamethyl-6,14-bis(propan-2-yl)-1,2,3,4,6,6a,7,8,9,10,10a,14-dodecahydro-5,11-dioxapentaphene-1,3,9-trione

> <JCHEM_LOGP>
9.638579343333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.051946785163226

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.725448110519372

> <JCHEM_PKA_STRONGEST_BASIC>
-3.174925750062462

> <JCHEM_POLAR_SURFACE_AREA>
147.43

> <JCHEM_REFRACTIVITY>
187.44480000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S,6aR,10aS,14R)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114  -7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344  -5.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -5.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.724  -5.898   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -3.231   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.414  -4.565   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.034  -1.897   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.574  -1.897   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.034   3.437   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.414   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.386  -0.220   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.386   1.760   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.157   3.643   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.410   2.920   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   46                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   26                                             
CONECT   17   16                                                            
CONECT   18   16   19   29                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   16   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18   13   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   12   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   46                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   35   11   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₉

Average Mass

680.8790 Da

Monoisotopic Mass

680.39243 Da

IUPAC Name

(6S,6aR,10aS,14R)-12-hexanoyl-7,10a,13-trihydroxy-2,2,4,4,8,8,10,10-octamethyl-6,14-bis(propan-2-yl)-1,2,3,4,6,6a,7,8,9,10,10a,14-dodecahydro-5,11-dioxapentaphene-1,3,9-trione

Traditional Name

(6S,6aR,10aS,14R)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)C1=C(O)C2=C(OC3=C([C@@H]2C(C)C)C(=O)C(C)(C)C(=O)C3(C)C)C2=C1O[C@@]1(O)[C@@H](C(O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C

InChI Identifier

InChI=1S/C40H56O9/c1-14-15-16-17-20(41)23-28(42)24-21(18(2)3)26-31(43)36(6,7)34(45)38(10,11)33(26)48-29(24)25-22(19(4)5)27-32(44)37(8,9)35(46)39(12,13)40(27,47)49-30(23)25/h18-19,21-22,27,32,42,44,47H,14-17H2,1-13H3/t21-,22-,27-,32?,40+/m1/s1

InChI Key

LSRMQOHHJSQPQG-PMDINLICSA-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

Species Name	Source	Reference
Corymbia scabrida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Pyranochromene
Butyrophenone
Aryl alkyl ketone
Aryl ketone
Cyclohexenone
Benzenoid
Cyclic alcohol
Vinylogous ester
Vinylogous acid
Hemiacetal
Ketone
Secondary alcohol
Cyclic ketone
Polyol
Oxacycle
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	9.64	ChemAxon
pKa (Strongest Acidic)	8.73	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	187.44 m³·mol⁻¹	ChemAxon
Polarizability	76.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

24708979

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44587064

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6s,6ar,10as,14r)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione (NP0261649)

MOL for NP0261649 ((6s,6ar,10as,14r)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione)

3D MOL for NP0261649 ((6s,6ar,10as,14r)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione)

3D SDF for NP0261649 ((6s,6ar,10as,14r)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione)

3D-SDF for NP0261649 ((6s,6ar,10as,14r)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione)

PDB for NP0261649 ((6s,6ar,10as,14r)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione)

3D PDB for NP0261649 ((6s,6ar,10as,14r)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione)

SMILES for NP0261649 ((6s,6ar,10as,14r)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione)

INCHI for NP0261649 ((6s,6ar,10as,14r)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione)

Structure for NP0261649 ((6s,6ar,10as,14r)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione)

3D Structure for NP0261649 ((6s,6ar,10as,14r)-12-hexanoyl-7,10a,13-trihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-6,6a,7,14-tetrahydro-5,11-dioxapentaphene-1,3,9-trione)