NP-MRD: Showing NP-Card for (6s,6ar,10as,14r)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone (NP0254492)

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Record Information

Version

2.0

Created at

2022-09-07 18:40:04 UTC

Updated at

2022-09-07 18:40:04 UTC

NP-MRD ID

NP0254492

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6s,6ar,10as,14r)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone

Description

(6S,6aR,10aS,14R)-10a,13-dihydroxy-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6,14-bis(propan-2-yl)-1,2,3,4,6,6a,7,8,9,10,10a,14-dodecahydro-5,11-dioxapentaphene-1,3,7,9-tetrone 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)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone is found in Corymbia scabrida. Based on a literature review very few articles have been published on (6S,6aR,10aS,14R)-10a,13-dihydroxy-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6,14-bis(propan-2-yl)-1,2,3,4,6,6a,7,8,9,10,10a,14-dodecahydro-5,11-dioxapentaphene-1,3,7,9-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220402D          

 47 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 27 70  1  6
 16 57  1  1
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 15 56  1  0
 44 90  1  6
 45 91  1  0
 46 92  1  0
 46 93  1  0
 46 94  1  0
 47 95  1  0
 47 96  1  0
 47 97  1  0
 42 84  1  0
 42 85  1  0
 42 86  1  0
 43 87  1  0
 43 88  1  0
 43 89  1  0
 37 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
  8 55  1  0
  2 51  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
M  END


  Mrv1652309072220402D          

 47 51  0  0  1  0            999 V2000
    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
    5.2520   -1.7309    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 16 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 33 44  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1[C@@H]2C(=O)C(C)(C)C(=O)C(C)(C)[C@@]2(O)OC2=C1C1=C([C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(O)=C2C(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O9/c1-15(2)18-20-26(40)23(25(39)17(5)6)28-21(27(20)46-31-22(18)29(41)34(7,8)32(43)36(31,11)12)19(16(3)4)24-30(42)35(9,10)33(44)37(13,14)38(24,45)47-28/h15-19,24,40,45H,1-14H3/t18-,19-,24-,38+/m1/s1

> <INCHI_KEY>
ITNDAFZKMDPQMX-GGJZBEBTSA-N

> <FORMULA>
C38H50O9

> <MOLECULAR_WEIGHT>
650.809

> <EXACT_MASS>
650.34548319

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.36155262222388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
9.598579826333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.937995039829419

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.3238029388454

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5835184932232815

> <JCHEM_POLAR_SURFACE_AREA>
144.27

> <JCHEM_REFRACTIVITY>
177.64850000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S,6aR,10aS,14R)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6H-5,11-dioxapentaphene-1,3,7,9-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       9.804  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.724  -5.898   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -3.231   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.414  -4.565   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.034  -1.897   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.574  -1.897   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.034   3.437   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.414   0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.386  -0.220   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.386   1.760   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.157   3.643   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.410   2.920   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   44                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   24                                             
CONECT   15   14                                                            
CONECT   16   14   17   27                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   14   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   16   11   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   10   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34   44                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   33    9   45                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₉

Average Mass

650.8090 Da

Monoisotopic Mass

650.34548 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1[C@@H]2C(=O)C(C)(C)C(=O)C(C)(C)[C@@]2(O)OC2=C1C1=C([C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(O)=C2C(=O)C(C)C

InChI Identifier

InChI=1S/C38H50O9/c1-15(2)18-20-26(40)23(25(39)17(5)6)28-21(27(20)46-31-22(18)29(41)34(7,8)32(43)36(31,11)12)19(16(3)4)24-30(42)35(9,10)33(44)37(13,14)38(24,45)47-28/h15-19,24,40,45H,1-14H3/t18-,19-,24-,38+/m1/s1

InChI Key

ITNDAFZKMDPQMX-GGJZBEBTSA-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
Aryl ketone
Aryl alkyl ketone
Cyclohexenone
Benzenoid
Cyclic alcohol
Vinylogous ester
Vinylogous acid
Cyclic ketone
Ketone
Hemiacetal
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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

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

25111939

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)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone (NP0254492)

MOL for NP0254492 ((6s,6ar,10as,14r)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

3D MOL for NP0254492 ((6s,6ar,10as,14r)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

3D SDF for NP0254492 ((6s,6ar,10as,14r)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

3D-SDF for NP0254492 ((6s,6ar,10as,14r)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

PDB for NP0254492 ((6s,6ar,10as,14r)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

3D PDB for NP0254492 ((6s,6ar,10as,14r)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

SMILES for NP0254492 ((6s,6ar,10as,14r)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

INCHI for NP0254492 ((6s,6ar,10as,14r)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

Structure for NP0254492 ((6s,6ar,10as,14r)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

3D Structure for NP0254492 ((6s,6ar,10as,14r)-10a,13-dihydroxy-6,14-diisopropyl-2,2,4,4,8,8,10,10-octamethyl-12-(2-methylpropanoyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)