NP-MRD: Showing NP-Card for 1-{2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-5h-pyrrol-3-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione (NP0167097)

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Record Information

Version

2.0

Created at

2022-09-03 02:37:09 UTC

Updated at

2022-09-03 02:37:09 UTC

NP-MRD ID

NP0167097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-5h-pyrrol-3-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione

Description

1-{3,5-Dihydroxy-2-[(4-hydroxyphenyl)methyl]-2H-pyrrol-4-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione 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. 1-{2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-5h-pyrrol-3-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione is found in Lachnum virgineum. 1-{3,5-Dihydroxy-2-[(4-hydroxyphenyl)methyl]-2H-pyrrol-4-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191521562D          

 53 55  0  0  0  0            999 V2000
   30.3780  -13.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3780  -13.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6635  -12.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9491  -13.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2346  -12.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5201  -13.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8057  -12.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0912  -13.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3767  -12.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6623  -13.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9478  -12.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9478  -11.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2333  -13.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5188  -12.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8044  -13.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0899  -12.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9452  -14.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2307  -13.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5162  -14.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5162  -12.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.5606  -12.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.7235  -14.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3879  -15.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.5674  -15.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0825  -14.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7002  -14.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8932  -13.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2801  -14.4197    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
 44 50  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 39 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
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 50115  1  0
 51116  1  0
M  END


  Mrv1533004191521562D          

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   15.3741  -12.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6597  -13.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6597  -13.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9452  -14.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9452  -15.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5162  -14.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5162  -12.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.7322  -11.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1127  -13.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.7235  -14.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3879  -15.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8728  -15.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5674  -15.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0825  -14.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7002  -14.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8932  -13.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2801  -14.4197    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 44 50  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 39 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0167097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCCCCCCC(=O)CCCCCCCCCC(O)COC1OC(CO)C(O)C(O)C1O)C(=O)C1=C(O)C(CC2=CC=C(O)C=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H63NO12/c1-26(34(46)33-35(47)31(41-39(33)51)23-27-19-21-29(44)22-20-27)15-11-7-5-6-9-13-17-28(43)16-12-8-3-2-4-10-14-18-30(45)25-52-40-38(50)37(49)36(48)32(24-42)53-40/h19-22,26,30-32,36-38,40,42,44-45,47-50H,2-18,23-25H2,1H3,(H,41,51)

> <INCHI_KEY>
WYTYMMOCYHJUDR-UHFFFAOYSA-N

> <FORMULA>
C40H63NO12

> <MOLECULAR_WEIGHT>
749.939

> <EXACT_MASS>
749.435026473

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
86.66870333312804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21-hydroxy-1-{4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-yl}-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.818170599666665

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.503212737101501

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.830193089410625

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0340610640868757

> <JCHEM_POLAR_SURFACE_AREA>
223.30999999999997

> <JCHEM_REFRACTIVITY>
198.6989

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-hydroxy-1-{4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxo-1,5-dihydropyrrol-3-yl}-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione

> <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  C   UNK     0      56.706 -25.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      56.706 -24.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      55.372 -23.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      54.038 -24.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      52.705 -23.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      51.371 -24.355   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      50.037 -23.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      48.704 -24.355   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      47.370 -23.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.036 -24.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.703 -23.585   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      44.703 -22.045   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      43.369 -24.355   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.035 -23.585   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.701 -24.355   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.368 -23.585   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.034 -24.355   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.700 -23.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.367 -24.355   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.033 -23.585   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.699 -24.355   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.366 -23.585   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      31.366 -22.045   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      30.032 -24.355   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.698 -23.585   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      27.365 -24.355   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      27.365 -25.895   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      26.031 -26.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.031 -28.205   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      24.697 -28.975   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      24.697 -25.895   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      23.364 -26.665   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      24.697 -24.355   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      23.364 -23.585   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      26.031 -23.585   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      26.031 -22.045   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      58.039 -23.585   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      58.039 -22.045   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      59.373 -24.355   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      60.780 -23.728   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      61.100 -22.222   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      61.810 -24.873   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      63.342 -24.712   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      64.247 -25.958   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      65.779 -25.797   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      66.684 -27.043   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      66.057 -28.450   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      66.963 -29.695   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      64.526 -28.611   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      63.621 -27.365   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      61.040 -26.207   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      59.534 -25.886   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      58.390 -26.917   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37    2   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   52                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   44                                                       
CONECT   51   42   52                                                       
CONECT   52   51   39   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₃NO₁₂

Average Mass

749.9390 Da

Monoisotopic Mass

749.43503 Da

IUPAC Name

21-hydroxy-1-{4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-yl}-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione

Traditional Name

21-hydroxy-1-{4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxo-1,5-dihydropyrrol-3-yl}-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione

CAS Registry Number

Not Available

SMILES

CC(CCCCCCCCC(=O)CCCCCCCCCC(O)COC1OC(CO)C(O)C(O)C1O)C(=O)C1=C(O)C(CC2=CC=C(O)C=C2)NC1=O

InChI Identifier

InChI=1S/C40H63NO12/c1-26(34(46)33-35(47)31(41-39(33)51)23-27-19-21-29(44)22-20-27)15-11-7-5-6-9-13-17-28(43)16-12-8-3-2-4-10-14-18-30(45)25-52-40-38(50)37(49)36(48)32(24-42)53-40/h19-22,26,30-32,36-38,40,42,44-45,47-50H,2-18,23-25H2,1H3,(H,41,51)

InChI Key

WYTYMMOCYHJUDR-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
Lachnum virgineum	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
Sesquiterpenoid
Guaiane sesquiterpenoid
Alpha-amino acid
Alpha-amino acid or derivatives
Hydroxy fatty acid
Heterocyclic fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Amino acid
Carboxylic acid ester
Lactone
Amino acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Oxacycle
Organoheterocyclic compound
Secondary amine
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Carbonyl group
Alcohol
Organooxygen compound
Organonitrogen compound
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
logP	4.03	ALOGPS
logP	4.82	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.31 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	198.7 m³·mol⁻¹	ChemAxon
Polarizability	86.67 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-5h-pyrrol-3-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione (NP0167097)

MOL for NP0167097 (1-{2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-5h-pyrrol-3-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione)

3D MOL for NP0167097 (1-{2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-5h-pyrrol-3-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione)

3D SDF for NP0167097 (1-{2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-5h-pyrrol-3-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione)

3D-SDF for NP0167097 (1-{2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-5h-pyrrol-3-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione)

PDB for NP0167097 (1-{2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-5h-pyrrol-3-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione)

3D PDB for NP0167097 (1-{2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-5h-pyrrol-3-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione)

SMILES for NP0167097 (1-{2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-5h-pyrrol-3-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione)

INCHI for NP0167097 (1-{2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-5h-pyrrol-3-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione)

Structure for NP0167097 (1-{2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-5h-pyrrol-3-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione)

3D Structure for NP0167097 (1-{2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-5h-pyrrol-3-yl}-21-hydroxy-2-methyl-22-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosane-1,11-dione)