NP-MRD: Showing NP-Card for (aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B (NP0332153)

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Record Information

Version

2.0

Created at

2023-11-29 04:20:29 UTC

Updated at

2024-09-03 04:18:11 UTC

NP-MRD ID

NP0332153

Natural Product DOI

https://doi.org/10.57994/1310

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B

Description

(AR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. Based on a literature review very few articles have been published on (aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11292304202D          

 44 48  0  0  1  0            999 V2000
   -0.0254    0.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    1.6035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6061    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -2.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   -0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0063    2.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7928    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3762    0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1731    1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9959    1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658   -0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824   -1.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4667   -0.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981   -2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740   -1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740   -0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636    0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7439    1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  2  0  0  0  0
 12 13  1  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 29 44  1  0  0  0  0
 38 44  1  0  0  0  0
M  END


  Mrv2104 11292304202D          

 44 48  0  0  1  0            999 V2000
   -0.0254    0.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    1.6035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6061    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -2.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   -0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0063    2.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7928    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3762    0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1731    1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1626    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9959    1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658   -0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824   -1.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4667   -0.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981   -2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740   -1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740   -0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636    0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7439    1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  2  0  0  0  0
 12 13  1  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 29 44  1  0  0  0  0
 38 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CO)COC2=CC(O)=CC=C2C2=C(C1)C=C(O)C(O)=C2.[H][C@@]1(CO)COC2=CC(O)=CC=C2C2=C(C1)C=C(O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/2C16H16O5/c2*17-7-9-3-10-4-14(19)15(20)6-13(10)12-2-1-11(18)5-16(12)21-8-9/h2*1-2,4-6,9,17-20H,3,7-8H2/t2*9-/m11/s1

> <INCHI_KEY>
SEPZQWPYTQNYMH-USJXWOKUSA-N

> <FORMULA>
C32H32O10

> <MOLECULAR_WEIGHT>
576.598

> <EXACT_MASS>
576.19954723

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
29.48360702487989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((10R)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaene-5,14,15-triol)

> <JCHEM_LOGP>
2.0064120553333322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.797435391100652

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.098987828491765

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6296353800521537

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
77.8122

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
bis((10R)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaene-5,14,15-triol)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-NOV-23         0                                  
HETATM    1  H   UNK     0      -0.047   1.570   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.542   2.993   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.131   4.416   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.194   5.638   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.631   1.904   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.631   0.364   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.118  -0.034   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.517  -1.522   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.005  -1.920   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.428  -2.611   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.827  -4.098   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.941  -2.212   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.542  -0.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.998  -0.725   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.397  -2.212   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.884  -2.611   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.973  -1.522   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.461  -1.920   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.574  -0.034   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.087   0.364   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.087   1.904   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.998   2.993   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.812   4.098   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.413   2.611   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.502   1.522   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.990   1.920   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.104   0.034   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.926   2.212   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.527   0.725   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.616  -0.364   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.616  -1.904   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.527  -2.993   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      13.938  -1.570   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      15.116  -4.416   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.179  -5.638   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.987  -2.993   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.898  -1.904   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.898  -0.364   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.411   0.034   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.012   1.522   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.525   1.920   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.101   2.611   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.589   2.212   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.987   0.725   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   22                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13    6   12   14                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21    2                                                       
CONECT   23   24                                                            
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   30                                                       
CONECT   28   24   29                                                       
CONECT   29   28   30   44                                                  
CONECT   30   29   27   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   36                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   32   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   29   38                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₂O₁₀

Average Mass

576.5980 Da

Monoisotopic Mass

576.19955 Da

IUPAC Name

bis((10R)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaene-5,14,15-triol)

Traditional Name

bis((10R)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaene-5,14,15-triol)

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CO)COC2=CC(O)=CC=C2C2=C(C1)C=C(O)C(O)=C2.[H][C@@]1(CO)COC2=CC(O)=CC=C2C2=C(C1)C=C(O)C(O)=C2

InChI Identifier

InChI=1S/2C16H16O5/c2*17-7-9-3-10-4-14(19)15(20)6-13(10)12-2-1-11(18)5-16(12)21-8-9/h2*1-2,4-6,9,17-20H,3,7-8H2/t2*9-/m11/s1

InChI Key

SEPZQWPYTQNYMH-USJXWOKUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenols

Direct Parent

Biphenols

Alternative Parents

Substituents

Biphenol
Long chain fatty alcohol
Fatty alcohol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acyl
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.01	ChemAxon
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.81 m³·mol⁻¹	ChemAxon
Polarizability	29.48 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B (NP0332153)

MOL for NP0332153 ((aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B)

3D MOL for NP0332153 ((aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B)

3D SDF for NP0332153 ((aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B)

3D-SDF for NP0332153 ((aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B)

PDB for NP0332153 ((aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B)

3D PDB for NP0332153 ((aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B)

SMILES for NP0332153 ((aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B)

INCHI for NP0332153 ((aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B)

Structure for NP0332153 ((aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B)

3D Structure for NP0332153 ((aR,7R)- and (aS,7R)-7-dehydroxyprotosappanin B)