NP-MRD: Showing NP-Card for 6-[(2z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1e)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-hexahydroinden-4-one (NP0257562)

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Record Information

Version

2.0

Created at

2022-09-07 22:43:04 UTC

Updated at

2022-09-07 22:43:04 UTC

NP-MRD ID

NP0257562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(2z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1e)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-hexahydroinden-4-one

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200432D          

 54 57  0  0  0  0            999 V2000
    1.5133    5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -6.7603   -3.4613    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349   -5.7185    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486   -5.6280   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8345   -5.3451    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0895   -3.3679   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -2.9318    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -1.6949    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -3.4451    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
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  4  2  2  3
  2  1  1  0
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  6 28  1  0
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 24 12  1  0
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  5 62  1  0
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  1 55  1  0
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 52118  1  1
 51116  1  0
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 49113  1  0
 48109  1  0
 48110  1  0
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 38 98  1  1
 39 99  1  0
 40100  1  0
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 41102  1  0
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 43105  1  0
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 44107  1  0
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 26 84  1  1
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 25 83  1  0
 22 80  1  6
 23 81  1  0
 20 78  1  1
 21 79  1  0
 18 76  1  1
 19 77  1  0
M  END


  Mrv1652309082200432D          

 54 57  0  0  0  0            999 V2000
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    2.0436    4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8560    4.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    4.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4810    5.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1665    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3881    6.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702    6.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    5.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453    6.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    3.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469    2.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648    1.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4957   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  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
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 34 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 32 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257562

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(C)OC(OC(CC=C(C)C)C(\C)=C/CC3(O)C(C)C4CCCC4(C)C(=O)C3\C=C(/C)C(O)CC=C(C)C)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O12/c1-21(2)13-15-30(43)24(6)20-29-38(49)41(10)18-11-12-28(41)25(7)42(29,50)19-17-23(5)31(16-14-22(3)4)53-39-36(48)34(46)37(27(9)52-39)54-40-35(47)33(45)32(44)26(8)51-40/h13-14,17,20,25-37,39-40,43-48,50H,11-12,15-16,18-19H2,1-10H3/b23-17-,24-20+

> <INCHI_KEY>
IPNCRIZBOSAWLA-UZTVOAPFSA-N

> <FORMULA>
C42H68O12

> <MOLECULAR_WEIGHT>
764.994

> <EXACT_MASS>
764.47107763

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.19455204872676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2Z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1E)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-octahydro-1H-inden-4-one

> <JCHEM_LOGP>
4.286412752666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.360926889836225

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.879906090964043

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3813110279120413

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
205.9707000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2Z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1E)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-hexahydroinden-4-one

> <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       2.825   9.779   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.815   8.599   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.288   7.152   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.331   8.866   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.321   7.687   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.838   7.954   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.364   9.401   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.881   9.669   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.871   8.489   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.388   8.756   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.377   7.577   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.914  10.204   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.431  10.471   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.958  11.918   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.968  13.098   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.494  14.545   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.504  15.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.011  14.812   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.538  16.260   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.001  13.633   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.517  13.900   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.474  12.186   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.464  11.006   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.924  11.383   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.451  12.830   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.408  11.116   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.418  12.296   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.828   6.774   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.344   7.042   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.301   5.327   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.784   5.060   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.774   3.345   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.591  -0.237   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.925  -1.007   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.259  -0.237   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.925  -2.547   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.259  -3.317   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.259  -4.857   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.592  -5.627   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.925  -5.627   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   23                                                  
CONECT   23   22                                                            
CONECT   24   12   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    8   27                                                  
CONECT   27   26                                                            
CONECT   28    6   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   53                                             
CONECT   33   32                                                            
CONECT   34   32   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   34   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49   52                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47   53                                                  
CONECT   53   52   32   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₈O₁₂

Average Mass

764.9940 Da

Monoisotopic Mass

764.47108 Da

IUPAC Name

6-[(2Z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1E)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-octahydro-1H-inden-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(C)OC(OC(CC=C(C)C)C(\C)=C/CC3(O)C(C)C4CCCC4(C)C(=O)C3\C=C(/C)C(O)CC=C(C)C)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H68O12/c1-21(2)13-15-30(43)24(6)20-29-38(49)41(10)18-11-12-28(41)25(7)42(29,50)19-17-23(5)31(16-14-22(3)4)53-39-36(48)34(46)37(27(9)52-39)54-40-35(47)33(45)32(44)26(8)51-40/h13-14,17,20,25-37,39-40,43-48,50H,11-12,15-16,18-19H2,1-10H3/b23-17-,24-20+

InChI Key

IPNCRIZBOSAWLA-UZTVOAPFSA-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

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.29	ChemAxon
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	205.97 m³·mol⁻¹	ChemAxon
Polarizability	85.19 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(2z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1e)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-hexahydroinden-4-one (NP0257562)

MOL for NP0257562 (6-[(2z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1e)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-hexahydroinden-4-one)

3D MOL for NP0257562 (6-[(2z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1e)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-hexahydroinden-4-one)

3D SDF for NP0257562 (6-[(2z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1e)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-hexahydroinden-4-one)

3D-SDF for NP0257562 (6-[(2z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1e)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-hexahydroinden-4-one)

PDB for NP0257562 (6-[(2z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1e)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-hexahydroinden-4-one)

3D PDB for NP0257562 (6-[(2z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1e)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-hexahydroinden-4-one)

SMILES for NP0257562 (6-[(2z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1e)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-hexahydroinden-4-one)

INCHI for NP0257562 (6-[(2z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1e)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-hexahydroinden-4-one)

Structure for NP0257562 (6-[(2z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1e)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-hexahydroinden-4-one)

3D Structure for NP0257562 (6-[(2z)-4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-6-hydroxy-5-[(1e)-3-hydroxy-2,6-dimethylhepta-1,5-dien-1-yl]-3a,7-dimethyl-hexahydroinden-4-one)