NP-MRD: Showing NP-Card for (aR,7R)- and (aS,7R)-7-dehydroxy-10-O-methylprotosappanin B (NP0332158)

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Record Information

Version

1.0

Created at

2023-11-29 04:30:25 UTC

Updated at

2024-04-19 10:01:30 UTC

NP-MRD ID

NP0332158

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(aR,7R)- and (aS,7R)-7-dehydroxy-10-O-methylprotosappanin B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11292304302D          

 46 50  0  0  1  0            999 V2000
   -0.1512    0.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    1.6829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4802    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    3.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -0.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -2.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   -0.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    1.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0940    2.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8805    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4638    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2503   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701   -1.6229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5544   -0.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858   -2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836   -3.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617   -1.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    1.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315    1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451    0.3689    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
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 14  2  0  0  0  0
 13 14  1  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 31 46  1  0  0  0  0
 40 46  1  0  0  0  0
M  END


  Mrv2104 11292304302D          

 46 50  0  0  1  0            999 V2000
   -0.1512    0.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    1.6829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4802    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    3.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -0.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -2.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   -0.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    1.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0940    2.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8805    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4638    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2503   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701   -1.6229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5544   -0.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858   -2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836   -3.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617   -1.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4513    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    1.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315    1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451    0.3689    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
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 14  2  0  0  0  0
 13 14  1  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 31 46  1  0  0  0  0
 40 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332158

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2C17H18O5/c2*1-21-17-5-11-4-10(8-18)9-22-16-6-12(19)2-3-13(16)14(11)7-15(17)20/h2*2-3,5-7,10,18-20H,4,8-9H2,1H3/t2*10-/m11/s1

> <INCHI_KEY>
XBPPRAHSDSNKKE-IMUCLEIGSA-N

> <FORMULA>
C34H36O10

> <MOLECULAR_WEIGHT>
604.652

> <EXACT_MASS>
604.230847359

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
31.50321245204149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.152306111333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.206508340682058

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.415444740222084

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6296353805757704

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
82.2945

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

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

> <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      -0.282   1.719   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.307   3.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.896   4.564   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.041   5.786   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.396   2.052   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.396   0.512   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.884   0.114   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.282  -1.374   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.770  -1.772   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.168  -3.260   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.193  -2.463   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.592  -3.950   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.706  -2.064   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.307  -0.577   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.233  -0.577   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.632  -2.064   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.119  -2.463   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.208  -1.374   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.696  -1.772   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.809   0.114   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.322   0.512   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.322   2.052   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.233   3.141   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.975   4.062   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.577   2.575   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.666   1.486   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      19.153   1.884   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.242   0.795   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.267  -0.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.089   2.176   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.691   0.689   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.780  -0.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.780  -1.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.691  -3.029   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      14.101  -1.607   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      15.280  -4.452   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.343  -5.674   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.151  -3.029   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.062  -1.940   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.062  -0.400   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.574  -0.002   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.176   1.486   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.688   1.884   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.265   2.575   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.752   2.176   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.151   0.689   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   23                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14    6   13   15                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22    2                                                       
CONECT   24   25                                                            
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   32                                                       
CONECT   30   25   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   29   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   38                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   31   40                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₆O₁₀

Average Mass

604.6520 Da

Monoisotopic Mass

604.23085 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/2C17H18O5/c2*1-21-17-5-11-4-10(8-18)9-22-16-6-12(19)2-3-13(16)14(11)7-15(17)20/h2*2-3,5-7,10,18-20H,4,8-9H2,1H3/t2*10-/m11/s1

InChI Key

XBPPRAHSDSNKKE-IMUCLEIGSA-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
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
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
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
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	wangxn@sdu.edu.cn	Shandong University	Xiao-Ning Wang	2023-11-29	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	2.15	ChemAxon
pKa (Strongest Acidic)	9.42	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	82.29 m³·mol⁻¹	ChemAxon
Polarizability	31.5 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

Not Available

References

General References

Not Available

Showing NP-Card for (aR,7R)- and (aS,7R)-7-dehydroxy-10-O-methylprotosappanin B (NP0332158)

MOL for NP0332158 ((aR,7R)- and (aS,7R)-7-dehydroxy-10-O-methylprotosappanin B)

3D MOL for NP0332158 ((aR,7R)- and (aS,7R)-7-dehydroxy-10-O-methylprotosappanin B)

3D SDF for NP0332158 ((aR,7R)- and (aS,7R)-7-dehydroxy-10-O-methylprotosappanin B)

3D-SDF for NP0332158 ((aR,7R)- and (aS,7R)-7-dehydroxy-10-O-methylprotosappanin B)

PDB for NP0332158 ((aR,7R)- and (aS,7R)-7-dehydroxy-10-O-methylprotosappanin B)

3D PDB for NP0332158 ((aR,7R)- and (aS,7R)-7-dehydroxy-10-O-methylprotosappanin B)

SMILES for NP0332158 ((aR,7R)- and (aS,7R)-7-dehydroxy-10-O-methylprotosappanin B)

INCHI for NP0332158 ((aR,7R)- and (aS,7R)-7-dehydroxy-10-O-methylprotosappanin B)

Structure for NP0332158 ((aR,7R)- and (aS,7R)-7-dehydroxy-10-O-methylprotosappanin B)

3D Structure for NP0332158 ((aR,7R)- and (aS,7R)-7-dehydroxy-10-O-methylprotosappanin B)