NP-MRD: Showing NP-Card for 16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione (NP0293820)

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Record Information

Version

2.0

Created at

2022-09-10 02:02:36 UTC

Updated at

2022-09-10 02:02:36 UTC

NP-MRD ID

NP0293820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione

Description

16-(3,5-Dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4(9),5,7,12-tetraene-14,18-dione belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. 16-(3,5-Dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4(9),5,7,12-tetraene-14,18-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520282D          

 51 59  0  0  0  0            999 V2000
    4.5041   -4.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3045    1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 51  1  0  0  0  0
 44 51  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004171520282D          

 51 59  0  0  0  0            999 V2000
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    4.3350   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -2.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796   -0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358    1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694    2.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    3.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -2.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -1.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    0.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    2.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    3.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033    1.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371   -0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282   -0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295   -1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -0.8198    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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
  9 26  1  0  0  0  0
 19 26  1  0  0  0  0
 22 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 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  2  0  0  0  0
 37 43  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
  8 51  1  0  0  0  0
 44 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1C2C(C(C3=CC=C(O)C=C3)C34C(C(C(C3=O)C(=O)C=C24)C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35-29(16-28(48)17-31(35)49)36-37(33)30-18-32(50)38-34(22-13-26(46)15-27(47)14-22)39(20-3-9-24(44)10-4-20)42(30,41(38)51)40(36)21-5-11-25(45)12-6-21/h1-18,33-34,36-40,43-49H

> <INCHI_KEY>
QFZPBIMEMIJXMD-UHFFFAOYSA-N

> <FORMULA>
C42H32O9

> <MOLECULAR_WEIGHT>
680.709

> <EXACT_MASS>
680.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
70.04492196416426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
7.092503394333332

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.184538033366891

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.762527393005369

> <JCHEM_PKA_STRONGEST_BASIC>
-5.450774844909106

> <JCHEM_POLAR_SURFACE_AREA>
175.74999999999997

> <JCHEM_REFRACTIVITY>
189.23339999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       8.408  -8.664   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.302  -7.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.919  -6.451   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.814  -4.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.092  -4.055   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.475  -4.732   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.580  -6.268   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.987  -2.518   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.682  -1.701   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.057  -0.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.732   0.606   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.667   2.145   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.302   2.857   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.236   4.396   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.536   5.222   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.471   6.761   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.901   4.509   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.967   2.971   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.456  -0.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.303   0.862   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.802   0.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.947  -1.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.571  -2.898   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.194  -3.821   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.159  -3.156   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.112  -1.840   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.221  -0.940   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.462  -2.430   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.481   1.012   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.865   0.263   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.186   1.053   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.532   0.304   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.162   2.593   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.817   3.342   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.793   4.882   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.505   2.552   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.610   2.371   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.456   3.391   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.763   4.900   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.223   5.389   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.530   6.899   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.377   4.369   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.070   2.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.593  -0.102   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.543   1.111   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.068   0.894   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.326   1.958   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.643  -0.535   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.693  -1.747   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.002  -2.684   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.168  -1.530   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   51                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19   11   20   26   27                                             
CONECT   20   19   21   37                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25    9   19                                                  
CONECT   27   22   19   28                                                  
CONECT   28   27                                                            
CONECT   29   21   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   20   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   37                                                       
CONECT   44   10   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    8   44                                                  
MASTER        0    0    0    0    0    0    0    0   51    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₂O₉

Average Mass

680.7090 Da

Monoisotopic Mass

680.20463 Da

IUPAC Name

16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione

Traditional Name

16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1C2C(C(C3=CC=C(O)C=C3)C34C(C(C(C3=O)C(=O)C=C24)C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C12

InChI Identifier

InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35-29(16-28(48)17-31(35)49)36-37(33)30-18-32(50)38-34(22-13-26(46)15-27(47)14-22)39(20-3-9-24(44)10-4-20)42(30,41(38)51)40(36)21-5-11-25(45)12-6-21/h1-18,33-34,36-40,43-49H

InChI Key

QFZPBIMEMIJXMD-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Stilbene
Indane
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
1,3-diketone
Phenol
Monocyclic benzene moiety
Benzenoid
1,3-dicarbonyl compound
Ketone
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen 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	5.18	ALOGPS
logP	7.09	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	175.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	189.23 m³·mol⁻¹	ChemAxon
Polarizability	70.04 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

85124673

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione (NP0293820)

MOL for NP0293820 (16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione)

3D MOL for NP0293820 (16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione)

3D SDF for NP0293820 (16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione)

3D-SDF for NP0293820 (16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione)

PDB for NP0293820 (16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione)

3D PDB for NP0293820 (16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione)

SMILES for NP0293820 (16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione)

INCHI for NP0293820 (16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione)

Structure for NP0293820 (16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione)

3D Structure for NP0293820 (16-(3,5-dihydroxyphenyl)-6,8-dihydroxy-2,10,17-tris(4-hydroxyphenyl)pentacyclo[13.2.1.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8,12-tetraene-14,18-dione)