NP-MRD: Showing NP-Card for {3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate (NP0295327)

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Record Information

Version

1.0

Created at

2022-09-10 04:15:00 UTC

Updated at

2022-09-10 04:15:00 UTC

NP-MRD ID

NP0295327

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate

Description

{3,4,5-Trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. {3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate is found in Ixeris chinensis. {3,4,5-Trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191519162D          

 50 55  0  0  0  0            999 V2000
    2.8975   -2.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0716   -2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -3.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -4.7104    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
  2  3  1  0  0  0  0
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 49 50  1  0  0  0  0
M  END

     RDKit          3D

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  1 52  1  0
  7 54  1  1
  8 55  1  6
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 12 56  1  0
 12 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 49 88  1  0
 49 89  1  0
 46 86  1  6
 47 87  1  0
M  END


  Mrv1533004191519162D          

 50 55  0  0  0  0            999 V2000
    2.8975   -2.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -2.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -2.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -3.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -4.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -4.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -3.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -0.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    0.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    0.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    0.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    2.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    3.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    3.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    4.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    4.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053    5.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    6.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    6.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    7.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364    8.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    6.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114   -0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -0.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -2.0862    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 22 45  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  2  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(O)C(COC(=O)CC2=CC=C(O)C=C2)OC(OC2CC3C(C4OC(=O)C(=C)C4C(CC3=C)OC(=O)CC3=CC=C(O)C=C3)C2=C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H40O13/c1-17-12-26(47-29(41)14-21-6-10-23(39)11-7-21)31-19(3)36(45)50-35(31)30-18(2)25(15-24(17)30)48-37-34(44)33(43)32(42)27(49-37)16-46-28(40)13-20-4-8-22(38)9-5-20/h4-11,24-27,30-35,37-39,42-44H,1-3,12-16H2

> <INCHI_KEY>
HMUFZGUGGDDWBV-UHFFFAOYSA-N

> <FORMULA>
C37H40O13

> <MOLECULAR_WEIGHT>
692.714

> <EXACT_MASS>
692.246891348

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.63787607174905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.6722465213333333

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.796201789162662

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.19497572706506

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490854558943226

> <JCHEM_POLAR_SURFACE_AREA>
198.51

> <JCHEM_REFRACTIVITY>
173.17949999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0       5.409  -5.019   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.638  -3.497   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.434  -2.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.001  -3.099   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.771  -4.622   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.338  -5.185   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.134  -4.224   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.108  -6.707   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.325  -7.270   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.555  -8.793   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.989  -9.355   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.193  -8.395   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.626  -8.958   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.963  -6.872   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.529  -6.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.664  -1.014   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.097  -0.451   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.327   1.072   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.123   2.032   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.192   3.570   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.750   4.111   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.790   2.907   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.250   2.907   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.402   1.622   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.083   2.032   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.287   1.072   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.152   3.570   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.437   4.419   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.290   4.111   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.632   5.613   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.020   6.281   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.407   5.613   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.611   6.573   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.572   6.573   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.342   8.096   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.091   8.658   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.546   9.056   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.317  10.579   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.521  11.539   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.291  13.062   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.858  13.624   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.628  15.147   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.346  12.664   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.117  11.141   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.638   1.622   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.097   0.180   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.301  -1.411   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.735  -0.849   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.072  -2.934   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.276  -3.894   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
CONECT   16    3   17                                                       
CONECT   17   16   18   47                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   45                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23   45                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   23   30                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   21   33                                                  
CONECT   33   32                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
CONECT   45   22   19   46                                                  
CONECT   46   45                                                            
CONECT   47   17   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    2   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Value	Source
{3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetic acid	Generator

Chemical Formula

C₃₇H₄₀O₁₃

Average Mass

692.7140 Da

Monoisotopic Mass

692.24689 Da

IUPAC Name

{3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate

Traditional Name

{3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

OC1C(O)C(COC(=O)CC2=CC=C(O)C=C2)OC(OC2CC3C(C4OC(=O)C(=C)C4C(CC3=C)OC(=O)CC3=CC=C(O)C=C3)C2=C)C1O

InChI Identifier

InChI=1S/C37H40O13/c1-17-12-26(47-29(41)14-21-6-10-23(39)11-7-21)31-19(3)36(45)50-35(31)30-18(2)25(15-24(17)30)48-37-34(44)33(43)32(42)27(49-37)16-46-28(40)13-20-4-8-22(38)9-5-20/h4-11,24-27,30-35,37-39,42-44H,1-3,12-16H2

InChI Key

HMUFZGUGGDDWBV-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

Species Name	Source	Reference
Ixeris chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Guaianolides and derivatives

Alternative Parents

Substituents

Guaianolide-skeleton
Terpene glycoside
Guaiane sesquiterpenoid
Sesquiterpenoid
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Gamma butyrolactone
Benzenoid
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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
logP	2.71	ALOGPS
logP	2.67	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	198.51 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	173.18 m³·mol⁻¹	ChemAxon
Polarizability	70.64 Å³	ChemAxon
Number of Rings	6	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

85419320

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate (NP0295327)

MOL for NP0295327 ({3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate)

3D MOL for NP0295327 ({3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate)

3D SDF for NP0295327 ({3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate)

3D-SDF for NP0295327 ({3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate)

PDB for NP0295327 ({3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate)

3D PDB for NP0295327 ({3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate)

SMILES for NP0295327 ({3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate)

INCHI for NP0295327 ({3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate)

Structure for NP0295327 ({3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate)

3D Structure for NP0295327 ({3,4,5-trihydroxy-6-[(4-{[2-(4-hydroxyphenyl)acetyl]oxy}-3,6,9-trimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-8-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate)