NP-MRD: Showing NP-Card for waltherione B (NP0025299)

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Record Information

Version

2.0

Created at

2021-06-19 17:27:30 UTC

Updated at

2021-06-29 23:50:10 UTC

NP-MRD ID

NP0025299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

waltherione B

Provided By

JEOL Database JEOL Logo

Description

waltherione B is found in Melochia chamaedrys and Waltheria douradinha. waltherione B was first documented in 2008 (Gressler, V., et al.). Based on a literature review very few articles have been published on Watherione B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119273D          

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     RDKit          3D

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M  END


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    4.2914   -0.3829    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    1.4933    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    2.2400    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    1.2451    4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    2.1257    3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.5424    3.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 23 21  1  0  0  0  0
 28 27  1  0  0  0  0
 26 27  1  0  0  0  0
 14 15  1  0  0  0  0
  9  8  1  0  0  0  0
 15 16  1  0  0  0  0
  8  3  2  0  0  0  0
 16 18  2  0  0  0  0
  3  4  1  0  0  0  0
 18 21  1  0  0  0  0
  4  5  2  0  0  0  0
 11 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 24 11  1  0  0  0  0
  9 10  1  6  0  0  0
 12 13  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 11  9  1  0  0  0  0
  3  2  1  0  0  0  0
 13 14  2  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 18 19  1  0  0  0  0
  9 28  1  0  0  0  0
 19 20  1  0  0  0  0
 23 14  1  0  0  0  0
 16 17  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 40  1  0  0  0  0
 25 47  1  6  0  0  0
 28 52  1  1  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
 10 37  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C2=C([H])C([H])=C3N([H])C(=C(OC([H])([H])[H])C(=O)C3=C2[C@]2([H])O[C@@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H])C1=C(OC([H])([H])[H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H23NO5/c1-12-22(28-3)21(25)20-15(24-12)9-8-14-19(20)17-10-11-18(29-17)23(14,26)13-6-4-5-7-16(13)27-2/h4-9,17-18,26H,10-11H2,1-3H3,(H,24,25)/t17-,18+,23-/m1/s1

> <INCHI_KEY>
VTNKIOPLJCPQRL-IEGUWTFLSA-N

> <FORMULA>
C23H23NO5

> <MOLECULAR_WEIGHT>
393.439

> <EXACT_MASS>
393.157622845

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.61913881298248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,12S,13S)-12-hydroxy-5-methoxy-12-(2-methoxyphenyl)-6-methyl-16-oxa-7-azatetracyclo[11.2.1.0^{2,11}.0^{3,8}]hexadeca-2,5,8,10-tetraen-4-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.8918573659999995

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.208273681894338

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.747789138916

> <JCHEM_PKA_STRONGEST_BASIC>
-4.022274224140573

> <JCHEM_POLAR_SURFACE_AREA>
77.02

> <JCHEM_REFRACTIVITY>
111.68839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,12S,13S)-12-hydroxy-5-methoxy-12-(2-methoxyphenyl)-6-methyl-16-oxa-7-azatetracyclo[11.2.1.0^{2,11}.0^{3,8}]hexadeca-2,5,8,10-tetraen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 56  0  0  0  0  0  0  0  0999 V2000
   -0.0509    3.8537    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    2.6098    1.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    2.0726    2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    2.8179    2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    2.2307    3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530    0.8967    3.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.1486    3.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    0.7108    2.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080   -0.1623    2.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0874   -1.5538    2.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -0.0068    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.0402   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    0.0956   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    0.2826   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    0.4241   -3.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    0.5581   -3.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606    0.6160   -5.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202    0.6309   -2.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308    0.7846   -3.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7888    0.0433   -2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.6223   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.9007   -0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    0.3157   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    0.1118    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    0.0390    1.4298 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4212    1.3773    2.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    1.2721    3.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -0.0756    3.0255 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7777   -0.8597    2.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    4.6705    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    4.0431    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    3.8241    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    3.8690    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    2.8192    3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    0.4342    4.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -0.8956    3.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -2.0601    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -0.1784   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.0616   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    0.3923   -4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -0.2954   -5.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187    0.7118   -5.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    1.4733   -5.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    0.6186   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580   -0.1216   -3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069   -0.9376   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -0.3829    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    1.4933    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    2.2400    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    1.2451    4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    2.1257    3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.5424    3.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 23 21  1  0
 28 27  1  0
 26 27  1  0
 14 15  1  0
  9  8  1  0
 15 16  1  0
  8  3  2  0
 16 18  2  0
  3  4  1  0
 18 21  1  0
  4  5  2  0
 11 12  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
 24 11  1  0
  9 10  1  6
 12 13  1  0
 28 29  1  0
 25 29  1  0
 11  9  1  0
  3  2  1  0
 13 14  2  0
  2  1  1  0
 24 25  1  0
 21 22  2  0
 23 24  2  0
 18 19  1  0
  9 28  1  0
 19 20  1  0
 23 14  1  0
 16 17  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 25 47  1  6
 28 52  1  1
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
 10 37  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.051   3.854   0.711  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.200   2.610   1.352  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.803   2.073   2.116  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.897   2.818   2.578  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.869   2.231   3.388  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.753   0.897   3.752  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.665   0.149   3.304  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.672   0.711   2.472  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.508  -0.162   2.024  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.087  -1.554   2.058  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.964  -0.007   0.566  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.032  -0.040  -0.483  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.446   0.096  -1.805  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.798   0.283  -2.108  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.193   0.424  -3.442  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.512   0.558  -3.816  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.761   0.616  -5.303  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.520   0.631  -2.923  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.831   0.785  -3.352  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.789   0.043  -2.602  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.161   0.622  -1.458  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.997   0.901  -0.603  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.749   0.316  -1.071  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.348   0.112   0.270  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.327   0.039   1.430  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.421   1.377   2.151  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.381   1.272   3.254  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.708  -0.076   3.026  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.778  -0.860   2.431  0.00  0.00           O+0
HETATM   30  H   UNK     0      -0.067   4.670   1.440  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.775   4.043   0.019  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.976   3.824   0.126  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.014   3.869   2.335  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.713   2.819   3.740  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.505   0.434   4.386  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.597  -0.896   3.607  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.914  -2.060   1.934  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.026  -0.178  -0.264  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.299   0.062  -2.595  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.487   0.392  -4.168  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.386  -0.295  -5.782  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.819   0.712  -5.563  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.236   1.473  -5.738  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.128   0.619  -1.737  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.658  -0.122  -3.247  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.407  -0.938  -2.299  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.291  -0.383   1.144  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.413   1.493   2.602  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.258   2.240   1.496  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.908   1.245   4.217  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.705   2.126   3.306  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.437  -0.542   3.980  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6   34                                                  
CONECT    6    5    7   35                                                  
CONECT    7    6    8   36                                                  
CONECT    8    9    3    7                                                  
CONECT    9    8   10   11   28                                             
CONECT   10    9   37                                                       
CONECT   11   12   24    9                                                  
CONECT   12   11   13   38                                                  
CONECT   13   12   14   39                                                  
CONECT   14   15   13   23                                                  
CONECT   15   14   16   40                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   41   42   43                                             
CONECT   18   16   21   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   44   45   46                                             
CONECT   21   23   18   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   14                                                  
CONECT   24   11   25   23                                                  
CONECT   25   26   29   24   47                                             
CONECT   26   25   27   48   49                                             
CONECT   27   28   26   50   51                                             
CONECT   28   27   29    9   52                                             
CONECT   29   28   25                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37   10                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

RDKit          3D

52 56  0  0  0  0  0  0  0  0999 V2000
   -0.0509    3.8537    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    2.6098    1.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    2.0726    2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    2.8179    2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    2.2307    3.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530    0.8967    3.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.1486    3.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    0.7108    2.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080   -0.1623    2.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0874   -1.5538    2.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -0.0068    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.0402   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    0.0956   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    0.2826   -2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    0.4241   -3.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    0.5581   -3.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606    0.6160   -5.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202    0.6309   -2.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308    0.7846   -3.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7888    0.0433   -2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.6223   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.9007   -0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    0.3157   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    0.1118    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    0.0390    1.4298 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4212    1.3773    2.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    1.2721    3.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -0.0756    3.0255 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7777   -0.8597    2.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    4.6705    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    4.0431    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    3.8241    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    3.8690    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    2.8192    3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    0.4342    4.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -0.8956    3.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -2.0601    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -0.1784   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.0616   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    0.3923   -4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -0.2954   -5.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187    0.7118   -5.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    1.4733   -5.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    0.6186   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580   -0.1216   -3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069   -0.9376   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -0.3829    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    1.4933    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    2.2400    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    1.2451    4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    2.1257    3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.5424    3.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 23 21  1  0
 28 27  1  0
 26 27  1  0
 14 15  1  0
  9  8  1  0
 15 16  1  0
  8  3  2  0
 16 18  2  0
  3  4  1  0
 18 21  1  0
  4  5  2  0
 11 12  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
 24 11  1  0
  9 10  1  6
 12 13  1  0
 28 29  1  0
 25 29  1  0
 11  9  1  0
  3  2  1  0
 13 14  2  0
  2  1  1  0
 24 25  1  0
 21 22  2  0
 23 24  2  0
 18 19  1  0
  9 28  1  0
 19 20  1  0
 23 14  1  0
 16 17  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 25 47  1  6
 28 52  1  1
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
 10 37  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₂₃NO₅

Average Mass

393.4390 Da

Monoisotopic Mass

393.15762 Da

IUPAC Name

(1R,12S,13S)-12-hydroxy-5-methoxy-12-(2-methoxyphenyl)-6-methyl-16-oxa-7-azatetracyclo[11.2.1.0^{2,11}.0^{3,8}]hexadeca-2,5,8,10-tetraen-4-one

Traditional Name

(1R,12S,13S)-12-hydroxy-5-methoxy-12-(2-methoxyphenyl)-6-methyl-16-oxa-7-azatetracyclo[11.2.1.0^{2,11}.0^{3,8}]hexadeca-2,5,8,10-tetraen-4-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C2=C([H])C([H])=C3N([H])C(=C(OC([H])([H])[H])C(=O)C3=C2[C@]2([H])O[C@@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H])C1=C(OC([H])([H])[H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C23H23NO5/c1-12-22(28-3)21(25)20-15(24-12)9-8-14-19(20)17-10-11-18(29-17)23(14,26)13-6-4-5-7-16(13)27-2/h4-9,17-18,26H,10-11H2,1-3H3,(H,24,25)/t17-,18+,23-/m1/s1

InChI Key

VTNKIOPLJCPQRL-IEGUWTFLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Melochia chamaedrys	Plant	KNApSAcK
Waltheria douradinha	JEOL database	Gressler, V., et al, Phytochem. 69, 994 (2008)

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	2.47	ALOGPS
logP	2.89	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.02 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.69 m³·mol⁻¹	ChemAxon
Polarizability	41.62 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

24814040

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gressler, V., et al. (2008). Gressler, V., et al, Phytochem. 69, 994 (2008). Phytochem..

Showing NP-Card for waltherione B (NP0025299)

MOL for NP0025299 (waltherione B)

3D MOL for NP0025299 (waltherione B)

3D SDF for NP0025299 (waltherione B)

3D-SDF for NP0025299 (waltherione B)

PDB for NP0025299 (waltherione B)

3D PDB for NP0025299 (waltherione B)

SMILES for NP0025299 (waltherione B)

INCHI for NP0025299 (waltherione B)

Structure for NP0025299 (waltherione B)

3D Structure for NP0025299 (waltherione B)