NP-MRD: Showing NP-Card for (2s,3s,4r,5s,6r)-2-{[(1s,5ar,7s,9as,11r,11ar)-7,11-dihydroxy-6,6,9a,11a-tetramethyl-1-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0330318)

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Record Information

Version

2.0

Created at

2022-09-12 15:32:49 UTC

Updated at

2022-09-12 15:32:49 UTC

NP-MRD ID

NP0330318

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4r,5s,6r)-2-{[(1s,5ar,7s,9as,11r,11ar)-7,11-dihydroxy-6,6,9a,11a-tetramethyl-1-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Based on a literature review very few articles have been published on Integracide D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217322D          

 44 48  0  0  1  0            999 V2000
    7.1238   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -0.0287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9156    0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7280   -0.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -1.4274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1532   -1.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360   -1.5305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5784   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6379   -0.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -2.3533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4594   -2.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  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  6  0  0  0
  7  5  1  6  0  0  0
  7  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
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 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
  7 20  1  0  0  0  0
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 22 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  6  0  0  0
 24 30  1  0  0  0  0
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 34 35  1  6  0  0  0
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 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 23 41  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

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 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  1
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
  9 55  1  1
 11 56  1  1
 12 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  6
 15 61  1  0
 16 62  1  6
 17 63  1  0
 18 64  1  1
 19 65  1  0
M  END


  Mrv1652309122217322D          

 44 48  0  0  1  0            999 V2000
    7.1238   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -0.0287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9156    0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7280   -0.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -1.4274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1532   -1.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360   -1.5305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5784   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6379   -0.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -2.3533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4594   -2.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341   -2.7132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9746   -3.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513   -2.2502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6089   -2.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520   -1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  6  0  0  0
  7  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  6  0  0  0
 24 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  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
 30 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 23 41  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC[C@@H](C)[C@]1(CC=C2C3=C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O8/c1-19(2)20(3)9-10-21(4)36(44-32-31(42)30(41)29(40)25(18-37)43-32)16-13-23-22-11-12-26-33(5,6)27(38)14-15-34(26,7)24(22)17-28(39)35(23,36)8/h13,19,21,25-32,37-42H,3,9-12,14-18H2,1-2,4-8H3/t21-,25-,26+,27+,28-,29-,30-,31+,32+,34-,35-,36+/m1/s1

> <INCHI_KEY>
JJWUKNVFGMFZJI-YJBHFHSOSA-N

> <FORMULA>
C36H58O8

> <MOLECULAR_WEIGHT>
618.852

> <EXACT_MASS>
618.413168828

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
70.42567821839869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6R)-2-{[(2S,5S,7R,14S,15R,16R)-5,16-dihydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
3.2630059386666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.179804890497003

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20773696639894

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8067479121766993

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
169.7756

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6R)-2-{[(2S,5S,7R,14S,15R,16R)-5,16-dihydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      13.298  -3.701   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.521  -2.524   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.933  -1.059   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.462  -0.054   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.043   1.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.826  -1.800   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.100  -2.664   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.486  -1.993   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.761  -2.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.146  -2.185   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.257  -0.649   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.649  -4.393   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.924  -5.257   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.264  -5.065   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.153  -6.601   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.989  -4.200   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.603  -4.872   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.404  -2.064   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.984  -0.637   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20   28                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    7   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   41                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22    7   29                                             
CONECT   29   28                                                            
CONECT   30   24   31   32   39                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   30   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   23                                                       
CONECT   42    2   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₈

Average Mass

618.8520 Da

Monoisotopic Mass

618.41317 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@@H](C)[C@]1(CC=C2C3=C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C36H58O8/c1-19(2)20(3)9-10-21(4)36(44-32-31(42)30(41)29(40)25(18-37)43-32)16-13-23-22-11-12-26-33(5,6)27(38)14-15-34(26,7)24(22)17-28(39)35(23,36)8/h13,19,21,25-32,37-42H,3,9-12,14-18H2,1-2,4-8H3/t21-,25-,26+,27+,28-,29-,30-,31+,32+,34-,35-,36+/m1/s1

InChI Key

JJWUKNVFGMFZJI-YJBHFHSOSA-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

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

78439843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588305

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4r,5s,6r)-2-{[(1s,5ar,7s,9as,11r,11ar)-7,11-dihydroxy-6,6,9a,11a-tetramethyl-1-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0330318)

MOL for NP0330318 ((2s,3s,4r,5s,6r)-2-{[(1s,5ar,7s,9as,11r,11ar)-7,11-dihydroxy-6,6,9a,11a-tetramethyl-1-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0330318 ((2s,3s,4r,5s,6r)-2-{[(1s,5ar,7s,9as,11r,11ar)-7,11-dihydroxy-6,6,9a,11a-tetramethyl-1-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0330318 ((2s,3s,4r,5s,6r)-2-{[(1s,5ar,7s,9as,11r,11ar)-7,11-dihydroxy-6,6,9a,11a-tetramethyl-1-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0330318 ((2s,3s,4r,5s,6r)-2-{[(1s,5ar,7s,9as,11r,11ar)-7,11-dihydroxy-6,6,9a,11a-tetramethyl-1-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0330318 ((2s,3s,4r,5s,6r)-2-{[(1s,5ar,7s,9as,11r,11ar)-7,11-dihydroxy-6,6,9a,11a-tetramethyl-1-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0330318 ((2s,3s,4r,5s,6r)-2-{[(1s,5ar,7s,9as,11r,11ar)-7,11-dihydroxy-6,6,9a,11a-tetramethyl-1-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0330318 ((2s,3s,4r,5s,6r)-2-{[(1s,5ar,7s,9as,11r,11ar)-7,11-dihydroxy-6,6,9a,11a-tetramethyl-1-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0330318 ((2s,3s,4r,5s,6r)-2-{[(1s,5ar,7s,9as,11r,11ar)-7,11-dihydroxy-6,6,9a,11a-tetramethyl-1-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0330318 ((2s,3s,4r,5s,6r)-2-{[(1s,5ar,7s,9as,11r,11ar)-7,11-dihydroxy-6,6,9a,11a-tetramethyl-1-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0330318 ((2s,3s,4r,5s,6r)-2-{[(1s,5ar,7s,9as,11r,11ar)-7,11-dihydroxy-6,6,9a,11a-tetramethyl-1-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)