NP-MRD: Showing NP-Card for 2-[(3r,4s,12s)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol (NP0320919)

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Record Information

Version

2.0

Created at

2022-09-11 22:50:15 UTC

Updated at

2022-09-11 22:50:16 UTC

NP-MRD ID

NP0320919

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(3r,4s,12s)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol

Description

2-[(3R,4S,12S)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]Trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-[(3r,4s,12s)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol is found in Daphne odora. Based on a literature review very few articles have been published on 2-[(3R,4S,12S)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]Trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122200502D          

 39 44  0  0  1  0            999 V2000
    1.9853   -1.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -0.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819   -3.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -2.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    2.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982   -3.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -1.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635   -1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12  2  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 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
 33 39  1  0  0  0  0
M  END


  Mrv1652309122200502D          

 39 44  0  0  1  0            999 V2000
    1.9853   -1.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -0.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819   -3.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -2.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    2.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982   -3.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -1.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635   -1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12  2  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 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
 33 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)[C@H]1OC2=C([C@H]1C(=O)C1=C(O)C=C(O)C=C1O)C1=C(CC[C@H](O1)C1=CC=C(O)C=C1)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)23-10-9-19-20(34)13-24-26(30(19)38-23)27(29(39-24)15-3-7-17(32)8-4-15)28(37)25-21(35)11-18(33)12-22(25)36/h1-8,11-13,23,27,29,31-36H,9-10H2/t23-,27-,29+/m0/s1

> <INCHI_KEY>
IDZWLTFLDHIOQC-MYELJEHHSA-N

> <FORMULA>
C30H24O9

> <MOLECULAR_WEIGHT>
528.513

> <EXACT_MASS>
528.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.34942433675349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3R,4S,12S)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol

> <JCHEM_LOGP>
6.362228429333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.969873861693

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.898786392530624

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6140694181754105

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
140.5586

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3R,4S,12S)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0       3.706  -3.049   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.947  -2.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.151  -3.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.630  -2.634   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.075  -1.116   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.742  -3.699   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.374  -5.195   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.486  -6.261   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.896  -5.625   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.784  -4.559   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.377  -5.232   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.406  -0.502   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.412   0.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.223   1.983   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.495   3.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.956   3.388   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.242   4.807   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.145   2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.873   0.722   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.062  -0.587   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.522  -0.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.289  -1.848   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.439  -3.205   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.372  -4.514   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.911  -4.466   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.797  -5.781   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.639  -3.109   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.828  -1.800   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.206   0.818   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.606   2.127   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.719   1.616   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.832   0.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.141  -0.731   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.498  -0.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.807  -0.815   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.759  -2.354   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.252  -3.015   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.402  -3.082   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.093  -2.271   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    2   13   32                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   30                                                  
CONECT   19   18   13   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22                                                       
CONECT   29   21   30                                                       
CONECT   30   29   18                                                       
CONECT   31   14   32                                                       
CONECT   32   31   12   33                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   33                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₄O₉

Average Mass

528.5130 Da

Monoisotopic Mass

528.14203 Da

IUPAC Name

2-[(3R,4S,12S)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol

Traditional Name

2-[(3R,4S,12S)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)[C@H]1OC2=C([C@H]1C(=O)C1=C(O)C=C(O)C=C1O)C1=C(CC[C@H](O1)C1=CC=C(O)C=C1)C(O)=C2

InChI Identifier

InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)23-10-9-19-20(34)13-24-26(30(19)38-23)27(29(39-24)15-3-7-17(32)8-4-15)28(37)25-21(35)11-18(33)12-22(25)36/h1-8,11-13,23,27,29,31-36H,9-10H2/t23-,27-,29+/m0/s1

InChI Key

IDZWLTFLDHIOQC-MYELJEHHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daphne odora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Neolignan skeleton
Flavan
Alkyl-phenylketone
Acylphloroglucinol derivative
Chromane
Benzopyran
1-benzopyran
Benzenetriol
Benzofuran
Phenylketone
Coumaran
Phloroglucinol derivative
Aryl alkyl ketone
Aryl ketone
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	6.36	ChemAxon
pKa (Strongest Acidic)	7.9	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	140.56 m³·mol⁻¹	ChemAxon
Polarizability	52.35 Å³	ChemAxon
Number of Rings	6	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

162979213

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(3r,4s,12s)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol (NP0320919)

MOL for NP0320919 (2-[(3r,4s,12s)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol)

3D MOL for NP0320919 (2-[(3r,4s,12s)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol)

3D SDF for NP0320919 (2-[(3r,4s,12s)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol)

3D-SDF for NP0320919 (2-[(3r,4s,12s)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol)

PDB for NP0320919 (2-[(3r,4s,12s)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol)

3D PDB for NP0320919 (2-[(3r,4s,12s)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol)

SMILES for NP0320919 (2-[(3r,4s,12s)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol)

INCHI for NP0320919 (2-[(3r,4s,12s)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol)

Structure for NP0320919 (2-[(3r,4s,12s)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol)

3D Structure for NP0320919 (2-[(3r,4s,12s)-8-hydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),7-triene-3-carbonyl]benzene-1,3,5-triol)