NP-MRD: Showing NP-Card for (2s,3r,4s,5s)-2-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol (NP0207749)

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Record Information

Version

2.0

Created at

2022-09-05 04:28:58 UTC

Updated at

2022-09-05 04:28:58 UTC

NP-MRD ID

NP0207749

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s)-2-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol

Description

(2S,3R,4S,5S)-2-{[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]Tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,3r,4s,5s)-2-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol is found in Lycopodiella inundata. Based on a literature review very few articles have been published on (2S,3R,4S,5S)-2-{[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]Tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206292D          

 41 46  0  0  1  0            999 V2000
   -1.2701   -2.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -1.8479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4180   -1.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -2.1659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8392   -2.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -3.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8371   -3.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -2.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2043   -2.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -1.9227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  6  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  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
  4 15  1  0  0  0  0
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 32 33  1  0  0  0  0
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 41 40  1  1  0  0  0
  2 41  1  0  0  0  0
 17 41  1  0  0  0  0
M  END

     RDKit          3D

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 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  6
 36 90  1  0
 36 91  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  6
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  1
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
  6 49  1  1
  8 50  1  0
  8 51  1  0
  9 52  1  1
 10 53  1  0
 11 54  1  1
 12 55  1  0
 13 56  1  6
 14 57  1  0
M  END


  Mrv1652309052206292D          

 41 46  0  0  1  0            999 V2000
   -1.2701   -2.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -1.8479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4180   -1.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -2.1659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8392   -2.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -3.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8371   -3.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -2.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2043   -2.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -1.9227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9947   -1.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -2.3342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5518   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -2.5774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2497   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -2.5774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4055   -3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987   -3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822   -2.8954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7706   -2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -2.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -1.8479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7425   -1.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -2.3342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7727   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   -3.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -3.3817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0419   -4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -2.8954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  6  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  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  6  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
  2 41  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CC[C@H]3C(C)(C)[C@H](CC[C@]3(C)[C@H]1CC[C@H]1C(C2)=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O6/c1-31(2)23-10-8-20-18-33(5)15-12-24-32(3,4)27(41-30-29(39)28(38)22(36)19-40-30)14-17-35(24,7)25(33)11-9-21(20)34(23,6)16-13-26(31)37/h8,21-30,36-39H,9-19H2,1-7H3/t21-,22-,23-,24-,25-,26+,27-,28-,29+,30-,33-,34+,35-/m0/s1

> <INCHI_KEY>
KYUUSTRQNQMKJQ-PFDDXGKDSA-N

> <FORMULA>
C35H58O6

> <MOLECULAR_WEIGHT>
574.843

> <EXACT_MASS>
574.423339588

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
67.98365844340523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-2-{[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
5.176350608666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.40322248918191

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246264971523471

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8065580849277189

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
159.99949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-2-{[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.371  -5.028   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.833  -4.951   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.024  -6.479   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.175  -3.449   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.647  -2.995   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.776  -4.043   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.433  -5.544   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.562  -6.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.034  -6.138   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.163  -7.185   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.376  -4.637   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.848  -4.183   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.247  -3.589   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.590  -2.088   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.047  -2.402   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.425  -2.856   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.768  -4.357   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.897  -3.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.239  -4.811   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.200  -3.607   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.740  -3.607   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.700  -4.811   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.357  -6.313   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.486  -7.360   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.957  -6.906   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.300  -5.405   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.772  -4.951   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.963  -6.479   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.310  -5.028   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.114  -3.449   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.586  -2.995   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.986  -2.402   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.514  -2.856   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.171  -4.357   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.042  -3.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.970  -6.981   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.582  -6.313   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.812  -7.835   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.453  -7.360   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.982  -6.906   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.639  -5.405   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   41                                             
CONECT    3    2                                                            
CONECT    4    2    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13                                                            
CONECT   15    4   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   41                                             
CONECT   18   17                                                            
CONECT   19   17   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   22   26   35                                             
CONECT   35   34                                                            
CONECT   36   23   37                                                       
CONECT   37   36   19   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    2   17                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₆

Average Mass

574.8430 Da

Monoisotopic Mass

574.42334 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12CC[C@H]3C(C)(C)[C@H](CC[C@]3(C)[C@H]1CC[C@H]1C(C2)=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H58O6/c1-31(2)23-10-8-20-18-33(5)15-12-24-32(3,4)27(41-30-29(39)28(38)22(36)19-40-30)14-17-35(24,7)25(33)11-9-21(20)34(23,6)16-13-26(31)37/h8,21-30,36-39H,9-19H2,1-7H3/t21-,22-,23-,24-,25-,26+,27-,28-,29+,30-,33-,34+,35-/m0/s1

InChI Key

KYUUSTRQNQMKJQ-PFDDXGKDSA-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
Lycopodiella inundata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Glycosyl compound
O-glycosyl compound
Pentose monosaccharide
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Polyol
Acetal
Oxacycle
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163084701

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s)-2-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol (NP0207749)

MOL for NP0207749 ((2s,3r,4s,5s)-2-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0207749 ((2s,3r,4s,5s)-2-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0207749 ((2s,3r,4s,5s)-2-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0207749 ((2s,3r,4s,5s)-2-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol)

PDB for NP0207749 ((2s,3r,4s,5s)-2-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0207749 ((2s,3r,4s,5s)-2-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0207749 ((2s,3r,4s,5s)-2-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0207749 ((2s,3r,4s,5s)-2-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol)

Structure for NP0207749 ((2s,3r,4s,5s)-2-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0207749 ((2s,3r,4s,5s)-2-{[(3s,6r,8s,11r,12s,15s,16r,19r,21r)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-1(23)-en-8-yl]oxy}oxane-3,4,5-triol)