NP-MRD: Showing NP-Card for 8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one (NP0252467)

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Record Information

Version

2.0

Created at

2022-09-07 15:59:19 UTC

Updated at

2022-09-07 15:59:19 UTC

NP-MRD ID

NP0252467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one

Description

8-(2-{[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]Dodec-9-en-11-one belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. 8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one is found in Millingtonia hortensis. 8-(2-{[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]Dodec-9-en-11-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171521312D          

 47 52  0  0  0  0            999 V2000
   -1.3901  -10.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107   -9.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5334   -7.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -7.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -6.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -3.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0735   -9.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
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M  END

     RDKit          3D

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  7 52  1  0
  7 53  1  0
  9 54  1  6
 11 55  1  1
 12 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  1
 15 60  1  0
 16 61  1  1
 17 62  1  0
 18 63  1  6
 19 64  1  0
 21 65  1  1
 42 86  1  1
 43 87  1  0
 40 84  1  6
 41 85  1  0
 38 82  1  6
 39 83  1  0
M  END


  Mrv1533004171521312D          

 47 52  0  0  0  0            999 V2000
   -1.3901  -10.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107   -9.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -8.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -7.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -7.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -6.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -3.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -4.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -2.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648   -0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -3.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -4.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -4.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -4.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -4.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -4.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111   -3.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984   -5.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778   -5.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -5.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -6.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -5.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -6.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -2.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -7.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -6.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -8.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -8.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -8.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -9.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 15 41  1  0  0  0  0
 18 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OCCC2=CC=C(C=C2)N2CCC3C4CC(=O)C=CC4(CCOC4OC(CO)C(O)C(O)C4O)OC23)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H45NO14/c34-14-21-23(37)25(39)27(41)30(45-21)43-11-7-16-1-3-17(4-2-16)33-10-6-19-20-13-18(36)5-8-32(20,47-29(19)33)9-12-44-31-28(42)26(40)24(38)22(15-35)46-31/h1-5,8,19-31,34-35,37-42H,6-7,9-15H2

> <INCHI_KEY>
QCBWMDCBFUJLKV-UHFFFAOYSA-N

> <FORMULA>
C32H45NO14

> <MOLECULAR_WEIGHT>
667.705

> <EXACT_MASS>
667.284005133

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.15392244608687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.9242282666666681

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.431021476935722

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90994880405956

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105991946

> <JCHEM_POLAR_SURFACE_AREA>
228.29999999999995

> <JCHEM_REFRACTIVITY>
161.84260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      -2.595 -18.726   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.193 -17.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.264 -16.079   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.862 -14.660   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.933 -13.432   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.531 -12.013   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.602 -10.785   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.200  -9.366   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.271  -8.139   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.869  -6.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.940  -5.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.589  -5.683   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.187  -7.102   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.257  -8.330   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.518  -4.455   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.071  -2.982   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.335  -2.101   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.562  -3.031   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.102  -3.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.155  -1.937   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.655  -2.287   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.708  -1.163   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.102  -3.761   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.049  -4.885   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.549  -4.535   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.840  -6.047   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.675  -7.055   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.965  -8.567   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.420  -9.072   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.585  -8.064   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.040  -8.569   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.204  -7.561   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.914  -6.049   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.330 -10.081   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.785 -10.586   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.166 -11.089   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.456 -12.601   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.711 -10.584   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.546 -11.592   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.286  -5.415   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.058  -4.486   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.405 -13.623   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.525 -12.395   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.194 -15.042   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.722 -15.233   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.736 -16.270   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.137 -17.689   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   41                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   41                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26   40                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   25   41                                                       
CONECT   41   40   15   18                                                  
CONECT   42    5   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    3   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₅NO₁₄

Average Mass

667.7050 Da

Monoisotopic Mass

667.28401 Da

IUPAC Name

8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one

Traditional Name

8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OCCC2=CC=C(C=C2)N2CCC3C4CC(=O)C=CC4(CCOC4OC(CO)C(O)C(O)C4O)OC23)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H45NO14/c34-14-21-23(37)25(39)27(41)30(45-21)43-11-7-16-1-3-17(4-2-16)33-10-6-19-20-13-18(36)5-8-32(20,47-29(19)33)9-12-44-31-28(42)26(40)24(38)22(15-35)46-31/h1-5,8,19-31,34-35,37-42H,6-7,9-15H2

InChI Key

QCBWMDCBFUJLKV-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Millingtonia hortensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

Glycosyl compound
O-glycosyl compound
1-phenylpyrrolidine
Aniline or substituted anilines
Dialkylarylamine
Cyclohexenone
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Pyrrole
Tetrahydrofuran
Secondary alcohol
Cyclic ketone
Ketone
Azacycle
Acetal
Polyol
Oxacycle
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Primary 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	-0.72	ALOGPS
logP	-1.9	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	228.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	161.84 m³·mol⁻¹	ChemAxon
Polarizability	69.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

76511500

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one (NP0252467)

MOL for NP0252467 (8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

3D MOL for NP0252467 (8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

3D SDF for NP0252467 (8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

3D-SDF for NP0252467 (8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

PDB for NP0252467 (8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

3D PDB for NP0252467 (8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

SMILES for NP0252467 (8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

INCHI for NP0252467 (8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

Structure for NP0252467 (8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)

3D Structure for NP0252467 (8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-5-[4-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenyl]-7-oxa-5-azatricyclo[6.4.0.0²,⁶]dodec-9-en-11-one)