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Showing NP-Card for 9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol (NP0220991)

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Record Information
Version1.0
Created at2022-09-05 22:26:59 UTC
Updated at2022-09-05 22:26:59 UTC
NP-MRD IDNP0220991
Secondary Accession NumbersNone
Natural Product Identification
Common Name9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol
Description9-[16-(3,4-Dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol is found in Vateria indica. 9-[16-(3,4-Dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0220991 (9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol)


  Mrv1533004261501442D          

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M  END
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3D MOL for NP0220991 (9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol)

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3D SDF for NP0220991 (9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol)

  Mrv1533004261501442D          

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    7.4953    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998    2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1264    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116    1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631    2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  2  0  0  0  0
 34 43  1  0  0  0  0
 37 43  1  0  0  0  0
 35 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  1  0  0  0  0
 49 51  2  0  0  0  0
 44 51  1  0  0  0  0
 16 52  1  0  0  0  0
 52 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
 52 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  2  0  0  0  0
 60 67  1  0  0  0  0
 67 68  1  0  0  0  0
  8 68  1  0  0  0  0
 68 69  1  0  0  0  0
 10 69  1  0  0  0  0
 15 69  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0220991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(O)C=C(O)C=C2C2C(OC3=CC(O)=CC1=C23)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H42O13/c57-28-8-1-24(2-9-28)45-47-35(16-31(60)20-41(47)66)53-49-37(18-33(62)22-43(49)68-55(53)26-5-12-30(59)13-6-26)51(45)52-38-19-34(63)23-44-50(38)54(56(69-44)27-7-14-39(64)40(65)15-27)36-17-32(61)21-42(67)48(36)46(52)25-3-10-29(58)11-4-25/h1-23,45-46,51-67H

> <INCHI_KEY>
HYIXBTRTSHYNBX-UHFFFAOYSA-N

> <FORMULA>
C56H42O13

> <MOLECULAR_WEIGHT>
922.939

> <EXACT_MASS>
922.262541412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
92.78364763968798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
10.126796397666666

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.108490720162257

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.703803326580182

> <JCHEM_PKA_STRONGEST_BASIC>
-5.45379732597543

> <JCHEM_POLAR_SURFACE_AREA>
240.98999999999995

> <JCHEM_REFRACTIVITY>
255.0909

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0220991 (9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol)
Download
PDB for NP0220991 (9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol)
HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  O   UNK     0      13.797  10.132   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.700   9.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.087   7.561   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.990   6.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.506   6.890   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.118   8.380   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.216   9.461   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.408   5.809   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.889   6.062   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.180   4.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.689   4.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.279   2.823   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.738   3.273   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.360   1.726   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.940   2.091   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.918   0.902   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.270  -0.496   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.248  -1.685   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.744  -1.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.176   0.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.673   0.523   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.737  -0.590   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.424   0.303   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.340  -2.503   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.808  -2.434   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.928  -3.191   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.213  -4.040   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.622  -4.528   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.121  -5.577   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.743  -6.266   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.302  -7.759   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.458  -5.417   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.550  -3.880   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.153  -3.233   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.843  -4.042   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.668  -3.046   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.253  -1.621   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.585  -0.234   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.452   1.039   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.200   2.111   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.988   0.923   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.730  -0.518   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.788  -1.736   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.728  -5.578   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.340  -6.246   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.225  -7.781   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.497  -8.649   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.426 -10.231   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.885  -7.981   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.537  -9.530   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.000  -6.445   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.458   0.925   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.146  -0.453   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.684  -0.545   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.372  -1.923   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.524  -3.208   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.212  -4.585   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      10.986  -3.115   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.298  -1.738   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.400   2.143   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.878   1.711   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      14.630   1.249   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      13.991   2.775   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.626   4.271   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      15.169   4.877   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      12.148   4.703   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      11.035   3.639   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       9.638   4.286   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       8.260   3.598   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   68                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   69                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   69                                                  
CONECT   16   15   17   52                                                  
CONECT   17   16   18   42                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   18   27   33                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   26   34                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   17   43                                                  
CONECT   43   42   34   37                                                  
CONECT   44   35   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   44                                                       
CONECT   52   16   53   60                                                  
CONECT   53   52   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   52   61   67                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   60   68                                                  
CONECT   68   67    8   69                                                  
CONECT   69   68   10   15                                                  
MASTER        0    0    0    0    0    0    0    0   69    0  160    0
END

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3D PDB for NP0220991 (9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol)
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SMILES for NP0220991 (9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol)
OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(O)C=C(O)C=C2C2C(OC3=CC(O)=CC1=C23)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C=C1
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INCHI for NP0220991 (9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol)
InChI=1S/C56H42O13/c57-28-8-1-24(2-9-28)45-47-35(16-31(60)20-41(47)66)53-49-37(18-33(62)22-43(49)68-55(53)26-5-12-30(59)13-6-26)51(45)52-38-19-34(63)23-44-50(38)54(56(69-44)27-7-14-39(64)40(65)15-27)36-17-32(61)21-42(67)48(36)46(52)25-3-10-29(58)11-4-25/h1-23,45-46,51-67H
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View in JSmol
SynonymsNot Available
Chemical FormulaC56H42O13
Average Mass922.9390 Da
Monoisotopic Mass922.26254 Da
IUPAC Name9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol
Traditional Name9-[16-(3,4-dihydroxyphenyl)-4,6,12-trihydroxy-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(O)C=C(O)C=C2C2C(OC3=CC(O)=CC1=C23)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C56H42O13/c57-28-8-1-24(2-9-28)45-47-35(16-31(60)20-41(47)66)53-49-37(18-33(62)22-43(49)68-55(53)26-5-12-30(59)13-6-26)51(45)52-38-19-34(63)23-44-50(38)54(56(69-44)27-7-14-39(64)40(65)15-27)36-17-32(61)21-42(67)48(36)46(52)25-3-10-29(58)11-4-25/h1-23,45-46,51-67H
InChI KeyHYIXBTRTSHYNBX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Vateria indicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
Class2-arylbenzofuran flavonoids  
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids  
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
    • 

  • 4-prenylated 2-arybenzofuran
    • 

  • Linear 1,7-diphenylheptane skeleton
    • 

  • Dibenzocycloheptene
    • 

  • Coumaran
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.82ALOGPS
logP10.13ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)8.7ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area240.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity255.09 m³·mol⁻¹ChemAxon
Polarizability92.78 ųChemAxon
Number of Rings12ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]