NP-MRD: Showing NP-Card for 6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one (NP0210696)

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Record Information

Version

2.0

Created at

2022-09-05 08:37:59 UTC

Updated at

2022-09-05 08:37:59 UTC

NP-MRD ID

NP0210696

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one

Description

6-(3,9-Dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2H-pyran-2-one belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 6-(3,9-Dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2H-pyran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261505152D          

 46 47  0  0  0  0            999 V2000
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 43 45  1  0  0  0  0
 29 45  1  0  0  0  0
 31 46  1  0  0  0  0
M  END

     RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
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  7 61  1  0
  8 62  1  0
 10 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  6
 15 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  6
 17 75  1  0
 18 76  1  1
 19 77  1  0
 19 78  1  0
 19 79  1  0
 20 80  1  0
 22 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 24 85  1  0
 25 86  1  1
 26 87  1  0
 27 88  1  1
 28 89  1  0
 28 90  1  0
 28 91  1  0
 30 92  1  0
 32 93  1  0
 34 94  1  6
 36 95  1  6
 37 96  1  0
 37 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
 40101  1  1
 41102  1  0
 42103  1  1
 43104  1  0
M  END


  Mrv1533004261505152D          

 46 47  0  0  0  0            999 V2000
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  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
 14 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
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 29 45  1  0  0  0  0
 31 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210696

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CC(C)C=C(C)C=CCC(C)C(O)C(C)C=C(C)C=CC(O)C(C)C1=CC(O)=C(C2OC(CO)CC(O)C2O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O9/c1-9-21(2)15-24(5)16-22(3)11-10-12-25(6)34(42)26(7)17-23(4)13-14-29(39)27(8)32-19-30(40)33(37(44)46-32)36-35(43)31(41)18-28(20-38)45-36/h10-11,13-14,16-17,19,21,24-29,31,34-36,38-43H,9,12,15,18,20H2,1-8H3

> <INCHI_KEY>
YGLKXOYPYOHGNS-UHFFFAOYSA-N

> <FORMULA>
C37H58O9

> <MOLECULAR_WEIGHT>
646.862

> <EXACT_MASS>
646.408083448

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.91303706133797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2H-pyran-2-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.576393947000001

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.1207269781948

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.078284154294906

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7322035232673428

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
186.51360000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003 -17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336 -17.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.670 -13.090   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   45                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33   43                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33   42                                                  
CONECT   42   41                                                            
CONECT   43   32   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   29                                                       
CONECT   46   31                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈O₉

Average Mass

646.8620 Da

Monoisotopic Mass

646.40808 Da

IUPAC Name

6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2H-pyran-2-one

Traditional Name

6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)C=C(C)C=CCC(C)C(O)C(C)C=C(C)C=CC(O)C(C)C1=CC(O)=C(C2OC(CO)CC(O)C2O)C(=O)O1

InChI Identifier

InChI=1S/C37H58O9/c1-9-21(2)15-24(5)16-22(3)11-10-12-25(6)34(42)26(7)17-23(4)13-14-29(39)27(8)32-19-30(40)33(37(44)46-32)36-35(43)31(41)18-28(20-38)45-36/h10-11,13-14,16-17,19,21,24-29,31,34-36,38-43H,9,12,15,18,20H2,1-8H3

InChI Key

YGLKXOYPYOHGNS-UHFFFAOYSA-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

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Long chain fatty alcohol
C-glycosyl compound
Glycosyl compound
Fatty alcohol
Pyranone
Fatty acyl
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Lactone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	4.29	ALOGPS
logP	4.58	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	186.51 m³·mol⁻¹	ChemAxon
Polarizability	72.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76168199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one (NP0210696)

MOL for NP0210696 (6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D MOL for NP0210696 (6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D SDF for NP0210696 (6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D-SDF for NP0210696 (6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

PDB for NP0210696 (6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D PDB for NP0210696 (6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

SMILES for NP0210696 (6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

INCHI for NP0210696 (6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

Structure for NP0210696 (6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D Structure for NP0210696 (6-(3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)