NP-MRD: Showing NP-Card for 3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol (NP0197135)

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Record Information

Version

2.0

Created at

2022-09-04 15:20:27 UTC

Updated at

2022-09-04 15:20:27 UTC

NP-MRD ID

NP0197135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol

Description

3-[3-(3,5-Dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]Nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. 3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol is found in Upuna borneensis and Vateria indica. 3-[3-(3,5-Dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]Nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161506512D          

 79 91  0  0  0  0            999 V2000
   -4.2123    5.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175    4.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0900    4.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    5.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    4.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    3.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    3.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    2.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5542    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1008   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757   -0.7287    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  2  0  0  0  0
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  7 23  1  0  0  0  0
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M  END

     RDKit          3D

131143  0  0  0  0  0  0  0  0999 V2000
   -3.3380    0.0089    6.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -1.2099    5.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3628   -1.0769    5.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5583   -0.3296    4.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5608   -0.8774    3.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2718   -0.9870    2.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -0.5000    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0913    0.6751   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    0.4575   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -0.2286   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4119    0.6809   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9353    2.4383    0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161506512D          

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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 35 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  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
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 24 50  1  0  0  0  0
 50 51  1  0  0  0  0
 26 51  1  0  0  0  0
 51 52  2  0  0  0  0
 43 52  1  0  0  0  0
 46 52  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 53 59  1  0  0  0  0
 25 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
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 78 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C(=C2)C2C(C3C(C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C4C4C(OC5=CC(O)=C2C3=C45)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C62H52O17/c63-25-45-57(73)58(74)59(75)62(79-45)76-38-22-40(50-43(23-38)77-60(28-5-13-33(66)14-6-28)48(50)30-17-35(68)19-36(69)18-30)51-47(27-3-11-32(65)12-4-27)55-46(26-1-9-31(64)10-2-26)49-39(20-37(70)21-41(49)71)52-54-44(24-42(72)53(51)56(54)55)78-61(52)29-7-15-34(67)16-8-29/h1-24,45-48,51-52,55,57-75H,25H2

> <INCHI_KEY>
WHWCWNQIRQFICJ-UHFFFAOYSA-N

> <FORMULA>
C62H52O17

> <MOLECULAR_WEIGHT>
1069.081

> <EXACT_MASS>
1068.320450214

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
108.69074293690241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
8.162293626

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.10293939443755

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.703043993165245

> <JCHEM_PKA_STRONGEST_BASIC>
-5.453814655218136

> <JCHEM_POLAR_SURFACE_AREA>
299.90999999999997

> <JCHEM_REFRACTIVITY>
285.2543999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0      -7.863   9.782   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.566   8.952   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.198   9.660   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.901   8.830   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.534   9.538   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.266   8.702   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.413   7.118   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.810   6.471   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.948   4.937   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.180   4.013   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.682   2.556   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.143   2.579   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.034   1.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.310   1.530   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.234   0.298   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.987   1.103   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.629  -1.118   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.900  -1.302   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.423  -2.908   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.824  -0.070   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.689   4.050   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.291   4.698   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.153   6.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.968   3.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.425   4.309   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.423   3.021   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.963   3.021   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.631   4.409   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.763   5.681   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.432   7.069   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.967   7.184   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.302   8.131   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.835   5.912   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.167   4.524   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.923   1.817   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.395   2.271   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.043   2.403   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.523   1.224   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.181  -0.277   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.741  -0.849   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.709  -0.731   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.580   0.316   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.193  -0.352   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.853  -1.945   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.324  -2.129   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.676  -0.731   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.205  -0.277   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.138   1.224   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.819   1.630   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.991   2.271   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.463   1.817   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.805   0.316   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.891  -3.082   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.395  -2.751   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.434  -3.888   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.968  -5.356   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       7.844  -6.686   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       5.464  -5.687   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.426  -4.550   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.868   5.784   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.811   6.905   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.253   8.380   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.752   8.734   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       3.944  10.358   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.808   7.614   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.366   6.139   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.569   1.296   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.922  -0.101   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.808  -1.360   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -6.342  -1.222   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -7.347  -2.460   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -6.989   0.175   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -6.103   1.434   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -2.463  11.077   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -1.234  12.106   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -3.760  11.907   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -3.690  13.445   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -5.128  11.199   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      -6.425  12.029   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   78                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   74                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   67                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21   12    9   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22    7                                                       
CONECT   24   22   25   50                                                  
CONECT   25   24   26   60                                                  
CONECT   26   25   27   51                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35   27   36   42                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   35   43                                                  
CONECT   43   42   44   52                                                  
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   24   51                                                  
CONECT   51   50   26   52                                                  
CONECT   52   51   43   46                                                  
CONECT   53   44   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   53                                                       
CONECT   60   25   61   66                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   60                                                       
CONECT   67   11   68   73                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   67                                                       
CONECT   74    5   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76    3   79                                                  
CONECT   79   78                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  182    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₅₂O₁₇

Average Mass

1069.0810 Da

Monoisotopic Mass

1068.32045 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C(=C2)C2C(C3C(C4=CC=C(O)C=C4)C4=C(O)C=C(O)C=C4C4C(OC5=CC(O)=C2C3=C45)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C62H52O17/c63-25-45-57(73)58(74)59(75)62(79-45)76-38-22-40(50-43(23-38)77-60(28-5-13-33(66)14-6-28)48(50)30-17-35(68)19-36(69)18-30)51-47(27-3-11-32(65)12-4-27)55-46(26-1-9-31(64)10-2-26)49-39(20-37(70)21-41(49)71)52-54-44(24-42(72)53(51)56(54)55)78-61(52)29-7-15-34(67)16-8-29/h1-24,45-48,51-52,55,57-75H,25H2

InChI Key

WHWCWNQIRQFICJ-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
Upuna borneensis	LOTUS Database	35616633
Vateria indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Biphenol
Alkyl-phenylketone
Methoxyphenol
Acetophenone
Phenylketone
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Resorcinol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Vinylogous acid
Ketone
Ether
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.58	ALOGPS
logP	8.16	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	299.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	285.25 m³·mol⁻¹	ChemAxon
Polarizability	108.69 Å³	ChemAxon
Number of Rings	13	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

73800065

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol (NP0197135)

MOL for NP0197135 (3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol)

3D MOL for NP0197135 (3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol)

3D SDF for NP0197135 (3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol)

3D-SDF for NP0197135 (3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol)

PDB for NP0197135 (3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol)

3D PDB for NP0197135 (3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol)

SMILES for NP0197135 (3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol)

INCHI for NP0197135 (3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol)

Structure for NP0197135 (3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol)

3D Structure for NP0197135 (3-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol)