NP-MRD: Showing NP-Card for 13-hydroxykompasinol A (NP0025331)

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Record Information

Version

2.0

Created at

2021-06-19 17:28:52 UTC

Updated at

2021-06-29 23:50:13 UTC

NP-MRD ID

NP0025331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-hydroxykompasinol A

Provided By

JEOL Database JEOL Logo

Description

13-hydroxykompasinol A is found in Syagrus romanzoffiana. 13-hydroxykompasinol A was first documented in 2008 (Lam, S.-H., et al.). Based on a literature review very few articles have been published on Kompaninol B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119283D          

 58 62  0  0  0  0            999 V2000
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   -0.0469   -0.9117   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119283D          

 58 62  0  0  0  0            999 V2000
    3.9888   -1.7451    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4531   -4.3361    2.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -5.1701    3.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -1.7050    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956   -1.7537    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -0.8601    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -1.3053    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -2.1700   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -3.2666   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -1.0322   -3.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    1.0845   -4.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    2.3520   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8612   -0.0692   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    2.6108   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    3.7979    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    5.8643    3.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2997    3.1038    5.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    2.2023    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.0077    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599   -6.3712    4.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -7.5693    3.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -7.2059    2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -4.7091    3.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  2  0  0  0  0
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 30 33  1  0  0  0  0
 24 26  1  0  0  0  0
 14  7  1  0  0  0  0
  5 29  1  0  0  0  0
  7  8  2  0  0  0  0
 26 28  2  0  0  0  0
  8 10  1  0  0  0  0
 33  3  2  0  0  0  0
 10 11  2  0  0  0  0
 28 20  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3  4  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  2  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  1  0  0  0  0
  4  5  2  0  0  0  0
 15 44  1  1  0  0  0
 19 20  1  0  0  0  0
 16 45  1  1  0  0  0
 16  6  1  0  0  0  0
 33 34  1  0  0  0  0
  6  7  1  0  0  0  0
 30 31  1  0  0  0  0
 14 15  1  0  0  0  0
  3  2  1  0  0  0  0
 16 15  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
 11 12  1  0  0  0  0
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  2  1  1  0  0  0  0
 31 32  1  0  0  0  0
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  6 39  1  6  0  0  0
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  9 40  1  0  0  0  0
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  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=C1[H])[C@@]1([H])[C@@]([H])(OC([H])([H])[C@@]1([H])[C@]2([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C1[H])C1=C([H])C(O[H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O9/c1-32-18-5-10(6-19(33-2)24(18)31)20-14-9-34-25(11-3-16(28)23(30)17(29)4-11)21(14)13-7-12(26)8-15(27)22(13)20/h3-8,14,20-21,25-31H,9H2,1-2H3/t14-,20-,21+,25-/m0/s1

> <INCHI_KEY>
UNFKSXAIQDLCLW-KWTWETESSA-N

> <FORMULA>
C25H24O9

> <MOLECULAR_WEIGHT>
468.458

> <EXACT_MASS>
468.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.66280241228637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3R,3aS,8R,8aS)-5,7-dihydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H,3aH,8H,8aH-indeno[1,2-c]furan-3-yl]benzene-1,2,3-triol

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.067552143666666

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.249515831151616

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.653170261032557

> <JCHEM_PKA_STRONGEST_BASIC>
-4.107264272927882

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
121.9679

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3R,3aS,8R,8aS)-5,7-dihydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H,3aH,8H,8aH-indeno[1,2-c]furan-3-yl]benzene-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 62  0  0  0  0  0  0  0  0999 V2000
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   -1.2101    2.8858    1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    3.7529    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644    4.5656    3.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    5.3947    3.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    4.5361    4.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    5.3486    5.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    3.6914    4.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504    3.7062    5.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    2.8638    3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   -3.7536    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -4.6599    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -5.7753    2.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -6.7657    3.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -4.3361    2.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -5.1701    3.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1425   -3.2666   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -1.0322   -3.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    1.0845   -4.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    2.3520   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    0.8885    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -0.6020    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -0.4693    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.0692   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    2.6108   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    3.7979    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    5.8643    3.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    5.1551    5.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    3.1038    5.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    2.2023    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.0077    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599   -6.3712    4.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -7.5693    3.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -7.2059    2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -4.7091    3.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  2  0
 15 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 30 33  1  0
 24 26  1  0
 14  7  1  0
  5 29  1  0
  7  8  2  0
 26 28  2  0
  8 10  1  0
 33  3  2  0
 10 11  2  0
 28 20  1  0
 11 13  1  0
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  3  4  1  0
 22 23  1  0
 20 21  2  0
 24 25  1  0
 21 22  1  0
 26 27  1  0
  4  5  2  0
 15 44  1  1
 19 20  1  0
 16 45  1  1
 16  6  1  0
 33 34  1  0
  6  7  1  0
 30 31  1  0
 14 15  1  0
  3  2  1  0
 16 15  1  0
  8  9  1  0
  6  5  1  0
 11 12  1  0
 29 30  2  0
  2  1  1  0
 31 32  1  0
  4 38  1  0
 29 54  1  0
  6 39  1  6
 28 53  1  0
 21 49  1  0
 19 48  1  6
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 17 47  1  0
 10 41  1  0
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 23 50  1  0
 25 51  1  0
 27 52  1  0
 34 58  1  0
  9 40  1  0
 12 42  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.989  -1.745   2.304  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.333  -2.941   2.715  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.048  -3.129   2.264  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.329  -2.240   1.463  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.020  -2.545   1.058  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.809  -1.608   0.200  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.047  -0.912  -0.902  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.474  -1.445  -2.071  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.385  -2.766  -2.385  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.125  -0.609  -2.975  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.268   0.750  -2.682  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.914   1.592  -3.541  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.768   1.297  -1.503  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.099   0.458  -0.624  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.483   0.810   0.721  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.362  -0.411   1.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.726   0.053   0.513  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.797   1.448   0.811  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.460   1.991   0.762  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.210   2.886   1.963  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.099   3.753   1.949  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.164   4.566   3.044  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.248   5.395   3.017  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.663   4.536   4.156  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.380   5.349   5.220  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.765   3.691   4.184  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.550   3.706   5.303  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.043   2.864   3.099  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.552  -3.754   1.490  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.150  -4.660   2.296  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.580  -5.775   2.602  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.025  -6.766   3.422  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.453  -4.336   2.676  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.208  -5.170   3.462  0.00  0.00           O+0
HETATM   35  H   UNK     0       4.091  -1.705   1.214  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.996  -1.754   2.732  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.471  -0.860   2.688  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.775  -1.305   1.141  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.636  -2.170  -0.254  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.143  -3.267  -1.587  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.524  -1.032  -3.892  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.189   1.085  -4.323  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.908   2.352  -1.292  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.345   0.889   1.437  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.425  -0.602   2.080  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.543  -0.469   1.018  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.861  -0.069  -0.568  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.407   2.611  -0.141  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.563   3.798   1.087  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.216   5.864   3.875  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.094   5.155   5.862  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.300   3.104   5.150  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.905   2.202   3.122  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.572  -4.008   1.203  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.260  -6.371   4.415  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.706  -7.569   3.559  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.900  -7.206   2.934  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.063  -4.709   3.576  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1                                                       
CONECT    3   33    4    2                                                  
CONECT    4    3    5   38                                                  
CONECT    5   29    4    6                                                  
CONECT    6   16    7    5   39                                             
CONECT    7   14    8    6                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   40                                                       
CONECT   10    8   11   41                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   42                                                       
CONECT   13   11   14   43                                                  
CONECT   14    7   13   15                                                  
CONECT   15   19   44   14   16                                             
CONECT   16   17   45    6   15                                             
CONECT   17   18   16   46   47                                             
CONECT   18   19   17                                                       
CONECT   19   15   18   20   48                                             
CONECT   20   28   21   19                                                  
CONECT   21   20   22   49                                                  
CONECT   22   24   23   21                                                  
CONECT   23   22   50                                                       
CONECT   24   22   26   25                                                  
CONECT   25   24   51                                                       
CONECT   26   24   28   27                                                  
CONECT   27   26   52                                                       
CONECT   28   26   20   53                                                  
CONECT   29    5   30   54                                                  
CONECT   30   33   31   29                                                  
CONECT   31   30   32                                                       
CONECT   32   31   55   56   57                                             
CONECT   33   30    3   34                                                  
CONECT   34   33   58                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    6                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   19                                                            
CONECT   49   21                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   32                                                            
CONECT   56   32                                                            
CONECT   57   32                                                            
CONECT   58   34                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

RDKit          3D

58 62  0  0  0  0  0  0  0  0999 V2000
    3.9888   -1.7451    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -2.9406    2.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -3.1293    2.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -2.2405    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -2.5451    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -1.6078    0.1996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0469   -0.9117   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -1.4447   -2.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -2.7658   -2.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -0.6094   -2.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    0.7503   -2.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    1.5921   -3.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    1.2966   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    0.4583   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825    0.8095    0.7208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3617   -0.4113    1.0005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7257    0.0531    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    1.4484    0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    1.9912    0.7617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2101    2.8858    1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    3.7529    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644    4.5656    3.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    5.3947    3.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    4.5361    4.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    5.3486    5.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    3.6914    4.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504    3.7062    5.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    2.8638    3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   -3.7536    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -4.6599    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -5.7753    2.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -6.7657    3.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -4.3361    2.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -5.1701    3.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -1.7050    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956   -1.7537    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -0.8601    2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -1.3053    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -2.1700   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -3.2666   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -1.0322   -3.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    1.0845   -4.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    2.3520   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    0.8885    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -0.6020    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -0.4693    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.0692   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    2.6108   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    3.7979    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    5.8643    3.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    5.1551    5.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    3.1038    5.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    2.2023    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.0077    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599   -6.3712    4.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -7.5693    3.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -7.2059    2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -4.7091    3.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  2  0
 15 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 30 33  1  0
 24 26  1  0
 14  7  1  0
  5 29  1  0
  7  8  2  0
 26 28  2  0
  8 10  1  0
 33  3  2  0
 10 11  2  0
 28 20  1  0
 11 13  1  0
 13 14  2  0
  3  4  1  0
 22 23  1  0
 20 21  2  0
 24 25  1  0
 21 22  1  0
 26 27  1  0
  4  5  2  0
 15 44  1  1
 19 20  1  0
 16 45  1  1
 16  6  1  0
 33 34  1  0
  6  7  1  0
 30 31  1  0
 14 15  1  0
  3  2  1  0
 16 15  1  0
  8  9  1  0
  6  5  1  0
 11 12  1  0
 29 30  2  0
  2  1  1  0
 31 32  1  0
  4 38  1  0
 29 54  1  0
  6 39  1  6
 28 53  1  0
 21 49  1  0
 19 48  1  6
 17 46  1  0
 17 47  1  0
 10 41  1  0
 13 43  1  0
 23 50  1  0
 25 51  1  0
 27 52  1  0
 34 58  1  0
  9 40  1  0
 12 42  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄O₉

Average Mass

468.4580 Da

Monoisotopic Mass

468.14203 Da

IUPAC Name

5-[(3R,3aS,8R,8aS)-5,7-dihydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H,3aH,8H,8aH-indeno[1,2-c]furan-3-yl]benzene-1,2,3-triol

Traditional Name

5-[(3R,3aS,8R,8aS)-5,7-dihydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H,3aH,8H,8aH-indeno[1,2-c]furan-3-yl]benzene-1,2,3-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=C1[H])[C@@]1([H])[C@@]([H])(OC([H])([H])[C@@]1([H])[C@]2([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C1[H])C1=C([H])C(O[H])=C(O[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C25H24O9/c1-32-18-5-10(6-19(33-2)24(18)31)20-14-9-34-25(11-3-16(28)23(30)17(29)4-11)21(14)13-7-12(26)8-15(27)22(13)20/h3-8,14,20-21,25-31H,9H2,1-2H3/t14-,20-,21+,25-/m0/s1

InChI Key

UNFKSXAIQDLCLW-KWTWETESSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Syagrus romanzoffiana	JEOL database	Lam, S.-H., et al, Phytochem. 69, 1173 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Benzenetriol
Pyrogallol derivative
Indane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Oxolane
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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	2.78	ALOGPS
logP	3.07	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.65	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.97 m³·mol⁻¹	ChemAxon
Polarizability	47.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

24853971

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lam, S.-H., et al. (2008). Lam, S.-H., et al, Phytochem. 69, 1173 (2008). Phytochem..

Showing NP-Card for 13-hydroxykompasinol A (NP0025331)

MOL for NP0025331 (13-hydroxykompasinol A)

3D MOL for NP0025331 (13-hydroxykompasinol A)

3D SDF for NP0025331 (13-hydroxykompasinol A)

3D-SDF for NP0025331 (13-hydroxykompasinol A)

PDB for NP0025331 (13-hydroxykompasinol A)

3D PDB for NP0025331 (13-hydroxykompasinol A)

SMILES for NP0025331 (13-hydroxykompasinol A)

INCHI for NP0025331 (13-hydroxykompasinol A)

Structure for NP0025331 (13-hydroxykompasinol A)

3D Structure for NP0025331 (13-hydroxykompasinol A)