NP-MRD: Showing NP-Card for (aR,7S)- and (aS,7S)-7-dehydroxy-13-O-acetylprotosappanin B (NP0332148)

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Record Information

Version

1.0

Created at

2023-11-29 04:11:08 UTC

Updated at

2024-04-19 10:01:09 UTC

NP-MRD ID

NP0332148

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(aR,7S)- and (aS,7S)-7-dehydroxy-13-O-acetylprotosappanin B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11292304112D          

 50 54  0  0  1  0            999 V2000
   -0.0883    0.3569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    1.1191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5431    1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    2.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    3.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180   -1.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -2.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112   -1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -1.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    0.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9434    2.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    1.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0997    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9329    1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194   -1.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4037   -0.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0351   -1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531   -2.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1688   -2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6666   -3.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111   -0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    1.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944    0.7851    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  1  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 16  2  0  0  0  0
 15 16  1  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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 27 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  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
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 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  2  0  0  0  0
 32 50  1  0  0  0  0
 44 50  1  0  0  0  0
M  END


  Mrv2104 11292304112D          

 50 54  0  0  1  0            999 V2000
   -0.0883    0.3569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    1.1191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5431    1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    2.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    3.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211   -1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180   -1.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -2.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112   -1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -1.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    0.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9434    2.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3132    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    1.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0997    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9329    1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194   -1.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4037   -0.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0351   -1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531   -2.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1688   -2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6666   -3.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111   -0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    1.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944    0.7851    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  1  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 16  2  0  0  0  0
 15 16  1  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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 27 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  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
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 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  2  0  0  0  0
 32 50  1  0  0  0  0
 44 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332148

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2C18H18O6/c2*1-10(19)23-8-11-4-12-5-16(21)17(22)7-15(12)14-3-2-13(20)6-18(14)24-9-11/h2*2-3,5-7,11,20-22H,4,8-9H2,1H3/t2*11-/m11/s1

> <INCHI_KEY>
CYAZEUDPXCNMKF-BSGLVDAKSA-N

> <FORMULA>
C36H36O12

> <MOLECULAR_WEIGHT>
660.672

> <EXACT_MASS>
660.220676599

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
33.73829872532143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis([(10S)-5,14,15-trihydroxy-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-10-yl]methyl acetate)

> <JCHEM_LOGP>
2.4475374656666657

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.707178656601732

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.93872026125342

> <JCHEM_PKA_STRONGEST_BASIC>
-4.871973579692983

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
86.96370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
bis([(10S)-5,14,15-trihydroxy-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-10-yl]methyl acetate)

> <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      -0.165   0.666   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.424   2.089   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.014   3.512   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.076   4.734   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.666   6.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.272   7.378   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.192   6.357   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.513   1.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.513  -0.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.001  -0.939   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.399  -2.426   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.887  -2.825   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.311  -3.515   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.709  -5.003   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.823  -3.116   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.424  -1.629   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.116  -1.629   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.514  -3.116   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.002  -3.515   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.091  -2.426   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.578  -2.825   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.692  -0.939   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.205  -0.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.205   1.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.116   2.089   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.694   4.839   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.296   3.352   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.385   2.263   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.872   2.661   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.986   0.775   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.808   2.953   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.410   1.466   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.499   0.377   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.499  -1.163   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.410  -2.252   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      13.820  -0.830   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      14.999  -3.675   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.526  -3.876   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.115  -5.299   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.642  -5.500   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.178  -6.521   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.870  -2.252   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.781  -1.163   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.781   0.377   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.293   0.775   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.895   2.263   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.407   2.661   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.983   3.352   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.471   2.953   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.870   1.466   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   25                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16    9   15   17                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24    2                                                       
CONECT   26   27                                                            
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   33                                                       
CONECT   31   27   32                                                       
CONECT   32   31   33   50                                                  
CONECT   33   32   30   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   42                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   35   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   32   44                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆O₁₂

Average Mass

660.6720 Da

Monoisotopic Mass

660.22068 Da

IUPAC Name

bis([(10S)-5,14,15-trihydroxy-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-10-yl]methyl acetate)

Traditional Name

bis([(10S)-5,14,15-trihydroxy-8-oxatricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-10-yl]methyl acetate)

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/2C18H18O6/c2*1-10(19)23-8-11-4-12-5-16(21)17(22)7-15(12)14-3-2-13(20)6-18(14)24-9-11/h2*2-3,5-7,11,20-22H,4,8-9H2,1H3/t2*11-/m11/s1

InChI Key

CYAZEUDPXCNMKF-BSGLVDAKSA-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
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
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 (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

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	2.45	ChemAxon
pKa (Strongest Acidic)	8.94	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	86.96 m³·mol⁻¹	ChemAxon
Polarizability	33.74 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	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for (aR,7S)- and (aS,7S)-7-dehydroxy-13-O-acetylprotosappanin B (NP0332148)

MOL for NP0332148 ((aR,7S)- and (aS,7S)-7-dehydroxy-13-O-acetylprotosappanin B)

3D MOL for NP0332148 ((aR,7S)- and (aS,7S)-7-dehydroxy-13-O-acetylprotosappanin B)

3D SDF for NP0332148 ((aR,7S)- and (aS,7S)-7-dehydroxy-13-O-acetylprotosappanin B)

3D-SDF for NP0332148 ((aR,7S)- and (aS,7S)-7-dehydroxy-13-O-acetylprotosappanin B)

PDB for NP0332148 ((aR,7S)- and (aS,7S)-7-dehydroxy-13-O-acetylprotosappanin B)

3D PDB for NP0332148 ((aR,7S)- and (aS,7S)-7-dehydroxy-13-O-acetylprotosappanin B)

SMILES for NP0332148 ((aR,7S)- and (aS,7S)-7-dehydroxy-13-O-acetylprotosappanin B)

INCHI for NP0332148 ((aR,7S)- and (aS,7S)-7-dehydroxy-13-O-acetylprotosappanin B)

Structure for NP0332148 ((aR,7S)- and (aS,7S)-7-dehydroxy-13-O-acetylprotosappanin B)

3D Structure for NP0332148 ((aR,7S)- and (aS,7S)-7-dehydroxy-13-O-acetylprotosappanin B)