NP-MRD: Showing NP-Card for Dragocin B (NP0019009)

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Record Information

Version

2.0

Created at

2021-01-06 04:34:11 UTC

Updated at

2021-07-15 17:29:47 UTC

NP-MRD ID

NP0019009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dragocin B

Provided By

NPAtlas

Description

(1R,3S,4S,7R,8R,11S,12S,13R)-11-chloro-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.0³,⁷]Tetradecane-4,12,13-triol belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Dragocin B is found in Unknown sp. Based on a literature review very few articles have been published on (1R,3S,4S,7R,8R,11S,12S,13R)-11-chloro-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.0³,⁷]Tetradecane-4,12,13-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104403D          

 48 51  0  0  0  0            999 V2000
    6.7581   -0.4418    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    0.6181    0.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7398   -0.0404    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838   -0.2587    0.2475 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2541   -0.0680    1.9802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4853    0.8183    1.9483 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1773    0.2024   -1.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3741    0.0169    0.7378 C   0  0  2  0  0  0  0  0  0  0  0  0
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 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    6.7581   -0.4418    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    0.6181    0.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    0.4175    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242104403D          

 48 51  0  0  0  0            999 V2000
    6.7581   -0.4418    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  3  1  0  0  0  0
 20  7  1  0  0  0  0
 23 10  1  0  0  0  0
 20 15  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  7 32  1  1  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 13 35  1  6  0  0  0
 15 36  1  6  0  0  0
 16 37  1  1  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  1  0  0  0
 21 43  1  6  0  0  0
 22 44  1  0  0  0  0
 23 45  1  1  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])N([H])[C@@]2([H])[C@]1([H])O[C@]1([H])O[C@](Cl)(C([H])([H])O[C@]2([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H22ClNO7/c1-23-9-4-2-8(3-5-9)13-11-14(10(20)6-19-11)25-16-12(21)15(22)17(18,26-16)7-24-13/h2-5,10-16,19-22H,6-7H2,1H3/t10-,11+,12+,13+,14+,15-,16+,17+/m0/s1

> <INCHI_KEY>
SIXWLVWKNCZWEF-UYCJJKJYSA-N

> <FORMULA>
C17H22ClNO7

> <MOLECULAR_WEIGHT>
387.81

> <EXACT_MASS>
387.1084798

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.91231492254774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,4S,7R,8R,11S,12S,13R)-11-chloro-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.0^{3,7}]tetradecane-4,12,13-triol

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.3964375380000002

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.205371333032122

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866773032519905

> <JCHEM_PKA_STRONGEST_BASIC>
8.937886998610516

> <JCHEM_POLAR_SURFACE_AREA>
109.64000000000001

> <JCHEM_REFRACTIVITY>
89.30350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,7R,8R,11S,12S,13R)-11-chloro-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.0^{3,7}]tetradecane-4,12,13-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    6.7581   -0.4418    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    0.6181    0.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    0.4175    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -0.8721    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -1.0920    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -0.0404    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838   -0.2587    0.2475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2800    0.5461    1.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -0.0680    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    0.8183    1.9483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2430    2.1187    3.1314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    1.4169    0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    0.4658   -0.1255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3181   -0.5796   -0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -0.2461   -1.4694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2989   -1.4359   -2.3682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3716   -1.7699   -3.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -0.8789   -3.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278   -0.3443   -2.1222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    0.2024   -1.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3741    0.0169    0.7378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3918    0.9438    0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610    0.0726    2.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6605    0.7577    2.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    1.2364    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    1.4589    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -0.0968    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -1.0459   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -1.1346    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170   -1.6723    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -2.1250    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -1.3241    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -0.0559    3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -1.1113    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    0.9711   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.5216   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -2.2817   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -1.5949   -4.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -0.0580   -3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -1.6548   -3.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -1.1521   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    1.3242   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796   -1.0178    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704    1.8311    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296   -0.9515    2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    1.4877    3.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    2.1222    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    2.4606    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26  3  1  0
 20  7  1  0
 23 10  1  0
 20 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  1
  9 33  1  0
  9 34  1  0
 13 35  1  6
 15 36  1  6
 16 37  1  1
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  1
 21 43  1  6
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.758  -0.442   0.450  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.840   0.618   0.490  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.468   0.418   0.431  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.994  -0.872   0.331  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.612  -1.092   0.270  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.740  -0.040   0.310  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.284  -0.259   0.248  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.280   0.546   1.240  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.254  -0.068   1.980  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.485   0.818   1.948  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -2.243   2.119   3.131  0.00  0.00          Cl+0
HETATM   12  O   UNK     0      -2.536   1.417   0.675  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.210   0.466  -0.126  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.318  -0.580  -0.360  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.559  -0.246  -1.469  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.299  -1.436  -2.368  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.372  -1.770  -3.154  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.129  -0.879  -3.192  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.728  -0.344  -2.122  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.177   0.202  -1.139  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.374   0.017   0.738  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.392   0.944   0.590  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.761   0.073   2.143  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.660   0.758   2.937  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.218   1.236   0.410  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.572   1.459   0.469  0.00  0.00           C+0
HETATM   27  H   UNK     0       7.792  -0.097   0.308  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.499  -1.046  -0.465  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.663  -1.135   1.310  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.717  -1.672   0.302  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.288  -2.125   0.192  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.071  -1.324   0.392  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.903  -0.056   3.054  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.454  -1.111   1.744  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.541   0.971  -1.047  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.051   0.522  -2.102  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.886  -2.282  -1.787  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.223  -1.595  -4.109  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.555  -0.058  -3.810  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.380  -1.655  -3.765  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.279  -1.152  -1.793  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.173   1.324  -1.152  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.680  -1.018   0.520  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.070   1.831   0.341  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.630  -0.952   2.548  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.244   1.488   3.461  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.578   2.122   0.447  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.977   2.461   0.549  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8   20   32                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   33   34                                             
CONECT   10    9   11   12   23                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   21   35                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   20   36                                             
CONECT   16   15   17   18   37                                             
CONECT   17   16   38                                                       
CONECT   18   16   19   39   40                                             
CONECT   19   18   20   41                                                  
CONECT   20   19    7   15   42                                             
CONECT   21   13   22   23   43                                             
CONECT   22   21   44                                                       
CONECT   23   21   24   10   45                                             
CONECT   24   23   46                                                       
CONECT   25    6   26   47                                                  
CONECT   26   25    3   48                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   13                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
    6.7581   -0.4418    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    0.6181    0.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    0.4175    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -0.8721    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -1.0920    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -0.0404    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838   -0.2587    0.2475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2800    0.5461    1.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -0.0680    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    0.8183    1.9483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2430    2.1187    3.1314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    1.4169    0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    0.4658   -0.1255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3181   -0.5796   -0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -0.2461   -1.4694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2989   -1.4359   -2.3682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3716   -1.7699   -3.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -0.8789   -3.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278   -0.3443   -2.1222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    0.2024   -1.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3741    0.0169    0.7378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3918    0.9438    0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610    0.0726    2.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6605    0.7577    2.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    1.2364    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    1.4589    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -0.0968    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -1.0459   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -1.1346    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170   -1.6723    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -2.1250    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -1.3241    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -0.0559    3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -1.1113    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    0.9711   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.5216   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -2.2817   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -1.5949   -4.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -0.0580   -3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -1.6548   -3.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -1.1521   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    1.3242   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796   -1.0178    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0704    1.8311    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296   -0.9515    2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    1.4877    3.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    2.1222    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    2.4606    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26  3  1  0
 20  7  1  0
 23 10  1  0
 20 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  1
  9 33  1  0
  9 34  1  0
 13 35  1  6
 15 36  1  6
 16 37  1  1
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  1
 21 43  1  6
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂ClNO₇

Average Mass

387.8100 Da

Monoisotopic Mass

387.10848 Da

IUPAC Name

(1R,3S,4S,7R,8R,11S,12S,13R)-11-chloro-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.0^{3,7}]tetradecane-4,12,13-triol

Traditional Name

(1R,3S,4S,7R,8R,11S,12S,13R)-11-chloro-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.0^{3,7}]tetradecane-4,12,13-triol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)[C@H]1OC[C@@]2(Cl)O[C@@H](O[C@@H]3[C@@H](O)CN[C@H]13)[C@H](O)[C@@H]2O

InChI Identifier

InChI=1S/C17H22ClNO7/c1-23-9-4-2-8(3-5-9)13-11-14(10(20)6-19-11)25-16-12(21)15(22)17(18,26-16)7-24-13/h2-5,10-16,19-22H,6-7H2,1H3/t10-,11+,12+,13+,14+,15-,16+,17+/m0/s1

InChI Key

SIXWLVWKNCZWEF-UYCJJKJYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Unknown sp.	NPAtlas	30566359

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Anisole
Aralkylamine
Alkyl aryl ether
Monosaccharide
Monocyclic benzene moiety
Tetrahydrofuran
Pyrrolidine
Secondary alcohol
Halohydrin
Chlorohydrin
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Ether
Secondary aliphatic amine
Dialkyl ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Alkyl halide
Alkyl chloride
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.22	ALOGPS
logP	0.4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	8.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	109.64 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.3 m³·mol⁻¹	ChemAxon
Polarizability	37.91 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA026707

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

71078913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683127

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dragocin B (NP0019009)

MOL for NP0019009 (Dragocin B)

3D MOL for NP0019009 (Dragocin B)

3D SDF for NP0019009 (Dragocin B)

3D-SDF for NP0019009 (Dragocin B)

PDB for NP0019009 (Dragocin B)

3D PDB for NP0019009 (Dragocin B)

SMILES for NP0019009 (Dragocin B)

INCHI for NP0019009 (Dragocin B)

Structure for NP0019009 (Dragocin B)

3D Structure for NP0019009 (Dragocin B)