NP-MRD: Showing NP-Card for (4r,5s)-3,3,5-trimethyl-4-[(2s,5r,9z,13r)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one (NP0302665)

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Record Information

Version

2.0

Created at

2022-09-10 16:24:03 UTC

Updated at

2022-09-10 16:24:03 UTC

NP-MRD ID

NP0302665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,5s)-3,3,5-trimethyl-4-[(2s,5r,9z,13r)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one

Description

(4R,5S)-3,3,5-trimethyl-4-[(2S,5R,9Z,13R)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (4r,5s)-3,3,5-trimethyl-4-[(2s,5r,9z,13r)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one is found in Stenochlaena palustris. Based on a literature review very few articles have been published on (4R,5S)-3,3,5-trimethyl-4-[(2S,5R,9Z,13R)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102218242D          

 52 54  0  0  1  0            999 V2000
   -2.3941   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1086   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9651   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4638   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -3.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4638   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3941    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3941    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    2.5855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.3625    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8375    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7462    4.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754    3.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  6  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 25  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102218242D          

 52 54  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 10 13  1  0  0  0  0
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 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  6  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 31  1  0  0  0  0
 32 31  1  1  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
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 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 25  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
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 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC\C(C)=C(\C)C(=O)CC[C@@](C)(CC[C@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1[C@@H](C)CC(=O)CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H66O14/c1-19(9-10-21(3)49-35-32(47)30(45)28(43)26(17-39)51-35)23(5)25(42)12-14-38(8,34-20(2)15-24(41)16-37(34,6)7)13-11-22(4)50-36-33(48)31(46)29(44)27(18-40)52-36/h20-22,26-36,39-40,43-48H,9-18H2,1-8H3/b23-19-/t20-,21+,22-,26-,27-,28-,29-,30+,31+,32-,33-,34+,35-,36-,38+/m0/s1

> <INCHI_KEY>
KBXNEBNGESWLJM-XQXZOFERSA-N

> <FORMULA>
C38H66O14

> <MOLECULAR_WEIGHT>
746.932

> <EXACT_MASS>
746.445256805

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
81.27092464702679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S)-3,3,5-trimethyl-4-[(2S,5R,9Z,13R)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one

> <JCHEM_LOGP>
1.5576905899999987

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430672776140092

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909559836916683

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083540276164

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999998

> <JCHEM_REFRACTIVITY>
189.2974000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S)-3,3,5-trimethyl-4-[(2S,5R,9Z,13R)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.469  -2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.803  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.136  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.136  -3.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.803  -4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.803  -5.954   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.469  -3.644   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.135  -4.414   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.802  -3.644   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.468  -4.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.866  -3.644   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.199  -4.414   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.468  -5.954   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.866  -6.724   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.802  -6.724   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.802  -8.264   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.135  -5.954   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.469  -6.724   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.803   0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.469   0.976   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.136   0.976   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.470   0.206   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.136   2.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.470   3.286   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.470   4.826   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.930   4.826   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.470   6.366   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.136   7.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.803   6.366   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.803   4.826   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.469   7.136   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.135   6.366   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.802   7.136   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.468   6.366   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.866   7.136   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.199   6.366   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.468   4.826   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.866   4.056   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.802   4.056   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.802   2.516   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.135   4.826   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.469   4.056   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.010   4.826   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.780   3.493   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.010   2.159   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.320   3.493   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.090   4.826   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -14.630   4.826   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -12.320   6.160   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.780   6.160   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.726   7.699   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.474   6.976   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    8   18                                                  
CONECT   18   17                                                            
CONECT   19    2   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   43                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   25   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   43   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₆O₁₄

Average Mass

746.9320 Da

Monoisotopic Mass

746.44526 Da

IUPAC Name

(4R,5S)-3,3,5-trimethyl-4-[(2S,5R,9Z,13R)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one

Traditional Name

(4R,5S)-3,3,5-trimethyl-4-[(2S,5R,9Z,13R)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one

CAS Registry Number

Not Available

SMILES

C[C@H](CC\C(C)=C(\C)C(=O)CC[C@@](C)(CC[C@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1[C@@H](C)CC(=O)CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C38H66O14/c1-19(9-10-21(3)49-35-32(47)30(45)28(43)26(17-39)51-35)23(5)25(42)12-14-38(8,34-20(2)15-24(41)16-37(34,6)7)13-11-22(4)50-36-33(48)31(46)29(44)27(18-40)52-36/h20-22,26-36,39-40,43-48H,9-18H2,1-8H3/b23-19-/t20-,21+,22-,26-,27-,28-,29-,30+,31+,32-,33-,34+,35-,36-,38+/m0/s1

InChI Key

KBXNEBNGESWLJM-XQXZOFERSA-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
Stenochlaena palustris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Alpha-branched alpha,beta-unsaturated-ketone
Oxane
Monosaccharide
Fatty acyl
Alpha,beta-unsaturated ketone
Acryloyl-group
Enone
Cyclic ketone
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.56	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	189.3 m³·mol⁻¹	ChemAxon
Polarizability	81.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

162978002

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r,5s)-3,3,5-trimethyl-4-[(2s,5r,9z,13r)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one (NP0302665)

MOL for NP0302665 ((4r,5s)-3,3,5-trimethyl-4-[(2s,5r,9z,13r)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one)

3D MOL for NP0302665 ((4r,5s)-3,3,5-trimethyl-4-[(2s,5r,9z,13r)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one)

3D SDF for NP0302665 ((4r,5s)-3,3,5-trimethyl-4-[(2s,5r,9z,13r)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one)

3D-SDF for NP0302665 ((4r,5s)-3,3,5-trimethyl-4-[(2s,5r,9z,13r)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one)

PDB for NP0302665 ((4r,5s)-3,3,5-trimethyl-4-[(2s,5r,9z,13r)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one)

3D PDB for NP0302665 ((4r,5s)-3,3,5-trimethyl-4-[(2s,5r,9z,13r)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one)

SMILES for NP0302665 ((4r,5s)-3,3,5-trimethyl-4-[(2s,5r,9z,13r)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one)

INCHI for NP0302665 ((4r,5s)-3,3,5-trimethyl-4-[(2s,5r,9z,13r)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one)

Structure for NP0302665 ((4r,5s)-3,3,5-trimethyl-4-[(2s,5r,9z,13r)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one)

3D Structure for NP0302665 ((4r,5s)-3,3,5-trimethyl-4-[(2s,5r,9z,13r)-5,9,10-trimethyl-8-oxo-2,13-bis({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})tetradec-9-en-5-yl]cyclohexan-1-one)