NP-MRD: Showing NP-Card for (3s,7r)-7-[(2s)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione (NP0171358)

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Record Information

Version

2.0

Created at

2022-09-03 07:50:44 UTC

Updated at

2022-09-03 07:50:44 UTC

NP-MRD ID

NP0171358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,7r)-7-[(2s)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione

Description

(3S,7R)-7-[(2S)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxo-1,2,3,4-tetrahydroanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4,6,7,8,9-hexahydro-1H-2-oxatetraphene-1,6,8-trione belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (3s,7r)-7-[(2s)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione is found in Garveia annulata. Based on a literature review very few articles have been published on (3S,7R)-7-[(2S)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxo-1,2,3,4-tetrahydroanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4,6,7,8,9-hexahydro-1H-2-oxatetraphene-1,6,8-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032209502D          

 51 57  0  0  1  0            999 V2000
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M  END

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 44 83  1  0
 44 84  1  0
 44 85  1  0
M  END


  Mrv1652309032209502D          

 51 57  0  0  1  0            999 V2000
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   -2.5878   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0477   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9676   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -3.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -0.0454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4628    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    0.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826    1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102    2.1475    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  2  0  0  0  0
  4  5  1  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 33 34  2  0  0  0  0
 24 34  1  0  0  0  0
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 36 37  1  0  0  0  0
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 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  2  0  0  0  0
 25 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 20 45  1  0  0  0  0
 45 46  2  0  0  0  0
 18 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  9 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C)C=C2C=C3C(=C(O)C2=C1O)C(=O)[C@](C)(C(=O)C3(C)C)[C@@]1(C)C(=O)C2=C(C=C3C=C(O)C4=C(C[C@H](C)OC4=O)C3=C2O)C(C)(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H40O10/c1-10-20-16(2)11-18-13-22-29(32(45)26(18)30(20)43)34(47)41(9,36(49)38(22,4)5)40(8)33(46)28-23(39(6,7)37(40)50)14-19-15-24(42)27-21(25(19)31(28)44)12-17(3)51-35(27)48/h11,13-15,17,42-45H,10,12H2,1-9H3/t17-,40-,41+/m0/s1

> <INCHI_KEY>
OTOBPPRYEHEVMW-YRAAUBDESA-N

> <FORMULA>
C41H40O10

> <MOLECULAR_WEIGHT>
692.761

> <EXACT_MASS>
692.262147488

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
73.02914771713313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,7R)-7-[(2S)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxo-1,2,3,4-tetrahydroanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4,6,7,8,9-hexahydro-1H-2-oxatetraphene-1,6,8-trione

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
10.716865868

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.283180128218131

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6862925066993535

> <JCHEM_PKA_STRONGEST_BASIC>
-4.719657386555672

> <JCHEM_POLAR_SURFACE_AREA>
175.5

> <JCHEM_REFRACTIVITY>
190.59870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,7R)-7-[(2S)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.945   3.360   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.937   2.196   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.425   2.487   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.921   3.942   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.929   5.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.408   4.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.400   3.069   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.888   3.360   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.880   2.196   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.384   0.741   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.896   0.450   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -12.400  -1.005   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -12.904   1.614   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.417   1.323   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -14.921  -0.132   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.376  -0.423   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.880  -1.878   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.863  -0.132   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.839  -1.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.343  -0.376   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.367   1.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.831  -0.085   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.327   1.370   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.822  -1.249   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.327  -2.704   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.318  -3.868   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.806  -3.577   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.798  -4.741   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.714  -4.450   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.722  -5.614   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.218  -2.995   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.210  -1.831   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.302  -2.122   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.310  -0.958   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.806   0.497   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.714  -0.376   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.227  -0.085   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.731   1.370   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.235  -1.249   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.731  -2.704   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.739  -3.868   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.839  -2.995   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.290  -4.434   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.160  -3.786   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.847  -1.831   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.359  -2.122   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.359   1.323   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.847   1.614   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.368   2.487   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.239   3.535   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.606   4.009   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   49                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   47                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   45                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   26   42                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   40                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   27   34                                                  
CONECT   34   33   24   35                                                  
CONECT   35   34                                                            
CONECT   36   32   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   31   41                                                  
CONECT   41   40                                                            
CONECT   42   25   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   20   46                                                  
CONECT   46   45                                                            
CONECT   47   18   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    9   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₀O₁₀

Average Mass

692.7610 Da

Monoisotopic Mass

692.26215 Da

IUPAC Name

(3S,7R)-7-[(2S)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxo-1,2,3,4-tetrahydroanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4,6,7,8,9-hexahydro-1H-2-oxatetraphene-1,6,8-trione

Traditional Name

(3S,7R)-7-[(2S)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione

CAS Registry Number

Not Available

SMILES

CCC1=C(C)C=C2C=C3C(=C(O)C2=C1O)C(=O)[C@](C)(C(=O)C3(C)C)[C@@]1(C)C(=O)C2=C(C=C3C=C(O)C4=C(C[C@H](C)OC4=O)C3=C2O)C(C)(C)C1=O

InChI Identifier

InChI=1S/C41H40O10/c1-10-20-16(2)11-18-13-22-29(32(45)26(18)30(20)43)34(47)41(9,36(49)38(22,4)5)40(8)33(46)28-23(39(6,7)37(40)50)14-19-15-24(42)27-21(25(19)31(28)44)12-17(3)51-35(27)48/h11,13-15,17,42-45H,10,12H2,1-9H3/t17-,40-,41+/m0/s1

InChI Key

OTOBPPRYEHEVMW-YRAAUBDESA-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
Garveia annulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Anthracene
Naphthopyran
Naphthoquinone
2-naphthol
1-naphthol
Benzopyran
Isochromane
2-benzopyran
Tetralin
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Vinylogous acid
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen 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	5.29	ALOGPS
logP	10.72	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	175.5 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	190.6 m³·mol⁻¹	ChemAxon
Polarizability	73.03 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

162925287

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,7r)-7-[(2s)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione (NP0171358)

MOL for NP0171358 ((3s,7r)-7-[(2s)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione)

3D MOL for NP0171358 ((3s,7r)-7-[(2s)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione)

3D SDF for NP0171358 ((3s,7r)-7-[(2s)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione)

3D-SDF for NP0171358 ((3s,7r)-7-[(2s)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione)

PDB for NP0171358 ((3s,7r)-7-[(2s)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione)

3D PDB for NP0171358 ((3s,7r)-7-[(2s)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione)

SMILES for NP0171358 ((3s,7r)-7-[(2s)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione)

INCHI for NP0171358 ((3s,7r)-7-[(2s)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione)

Structure for NP0171358 ((3s,7r)-7-[(2s)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione)

3D Structure for NP0171358 ((3s,7r)-7-[(2s)-7-ethyl-8,9-dihydroxy-2,4,4,6-tetramethyl-1,3-dioxoanthracen-2-yl]-5,12-dihydroxy-3,7,9,9-tetramethyl-3,4-dihydro-2-oxatetraphene-1,6,8-trione)