NP-MRD: Showing NP-Card for oxytrofalcatin E (NP0039336)

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Record Information

Version

2.0

Created at

2021-06-20 21:47:54 UTC

Updated at

2021-06-30 00:12:36 UTC

NP-MRD ID

NP0039336

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oxytrofalcatin E

Provided By

JEOL Database JEOL Logo

Description

oxytrofalcatin E is found in Oxytropis falcata (Leguminosae). oxytrofalcatin E was first documented in 2010 (Chen, W.-H.,et al.). Based on a literature review very few articles have been published on 1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-1H-indol-3-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123473D          

 43 45  0  0  0  0            999 V2000
   -0.4327   -2.7933    3.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.4158    3.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -1.1318    4.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -0.4714    4.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -0.5626    3.7897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9979    0.2086    2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.3915    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066    0.3186    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.3019   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -0.1371   -2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -1.0487   -1.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -1.1168   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -1.9353   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -2.2001   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.3928   -2.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8639   -3.4880   -4.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -2.9185   -4.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -2.0827   -3.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123473D          

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M  END
> <DATABASE_ID>
NP0039336

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])N(C(=O)C2=C([H])C(=C(O[H])C([H])=C2[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO3/c1-13(2)7-8-14-11-15(9-10-18(14)22)20(24)21-12-19(23)16-5-3-4-6-17(16)21/h3-7,9-12,22-23H,8H2,1-2H3

> <INCHI_KEY>
CNSGPWMIBHPHNU-UHFFFAOYSA-N

> <FORMULA>
C20H19NO3

> <MOLECULAR_WEIGHT>
321.376

> <EXACT_MASS>
321.136493476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.33828998482447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-1H-indol-3-ol

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.367427712666667

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.40737594843131

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.055473105757941

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3376115130515815

> <JCHEM_POLAR_SURFACE_AREA>
62.46000000000001

> <JCHEM_REFRACTIVITY>
95.28990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]indol-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.4327   -2.7933    3.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.4158    3.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -1.1318    4.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -0.4714    4.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -0.5626    3.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979    0.2086    2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.3915    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066    0.3186    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.3019   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -0.1371   -2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -1.0487   -1.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -1.1168   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -1.9353   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -2.2001   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.3928   -2.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -3.2339   -3.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -3.4880   -4.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -2.9185   -4.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -2.0827   -3.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -1.8214   -2.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170    1.6183    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    2.2235    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    1.5226    2.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    2.1190    3.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -2.9762    3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592   -3.5494    4.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -2.9483    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -0.1211    4.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -1.2298    3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -1.8387    5.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.4962    4.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582   -1.5991    3.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -0.1840    4.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -1.4176    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -0.5633    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620   -2.7832   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -3.6861   -3.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -4.1352   -5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -3.1235   -5.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -1.6506   -3.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705    2.1619   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845    3.2374    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    3.0188    3.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 18 19  1  0
  8 21  1  0
 19 20  2  0
 21 22  2  0
 17 18  2  0
 22 23  1  0
 15 16  2  0
 23  6  2  0
 20 11  1  0
  6  7  1  0
  7  8  2  0
 11 12  1  0
 13 14  1  0
 12 13  2  0
 23 24  1  0
 13 15  1  0
  6  5  1  0
 16 17  1  0
  5  4  1  0
 11  9  1  0
  4  2  2  3
 15 20  1  0
  2  1  1  0
  9 10  2  0
  2  3  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 16 37  1  0
 12 35  1  0
 21 41  1  0
 22 42  1  0
  7 34  1  0
 14 36  1  0
 24 43  1  0
  5 32  1  0
  5 33  1  0
  4 31  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.433  -2.793   3.347  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.198  -1.416   3.902  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.239  -1.132   4.257  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.144  -0.471   4.074  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.620  -0.563   3.790  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.998   0.209   2.546  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.824  -0.392   1.287  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.107   0.319   0.115  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.926  -0.302  -1.220  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.827  -0.137  -2.040  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.785  -1.049  -1.613  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.590  -1.117  -0.914  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.267  -1.935  -1.592  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.504  -2.200  -1.148  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.363  -2.393  -2.767  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.028  -3.234  -3.830  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.864  -3.488  -4.876  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.131  -2.918  -4.874  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.541  -2.083  -3.831  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.644  -1.821  -2.777  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.617   1.618   0.192  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.798   2.224   1.436  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.478   1.523   2.600  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.635   2.119   3.819  0.00  0.00           O+0
HETATM   25  H   UNK     0      -1.470  -2.976   3.058  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.159  -3.549   4.091  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.183  -2.948   2.455  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.377  -0.121   4.656  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.875  -1.230   3.371  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.588  -1.839   5.017  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.844   0.496   4.478  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.958  -1.599   3.686  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.169  -0.184   4.660  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.465  -1.418   1.235  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.433  -0.563   0.001  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.962  -2.783  -1.776  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.014  -3.686  -3.846  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.564  -4.135  -5.696  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.817  -3.123  -5.693  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.538  -1.651  -3.849  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.870   2.162  -0.716  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.184   3.237   1.478  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.977   3.019   3.690  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   28   29   30                                             
CONECT    4    5    2   31                                                  
CONECT    5    6    4   32   33                                             
CONECT    6   23    7    5                                                  
CONECT    7    6    8   34                                                  
CONECT    8    9   21    7                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11   20   12    9                                                  
CONECT   12   11   13   35                                                  
CONECT   13   14   12   15                                                  
CONECT   14   13   36                                                       
CONECT   15   16   13   20                                                  
CONECT   16   15   17   37                                                  
CONECT   17   18   16   38                                                  
CONECT   18   19   17   39                                                  
CONECT   19   18   20   40                                                  
CONECT   20   19   11   15                                                  
CONECT   21    8   22   41                                                  
CONECT   22   21   23   42                                                  
CONECT   23   22    6   24                                                  
CONECT   24   23   43                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   24                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

RDKit          3D

43 45  0  0  0  0  0  0  0  0999 V2000
   -0.4327   -2.7933    3.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.4158    3.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -1.1318    4.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -0.4714    4.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -0.5626    3.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979    0.2086    2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.3915    1.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066    0.3186    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.3019   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -0.1371   -2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -1.0487   -1.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -1.1168   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -1.9353   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -2.2001   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.3928   -2.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -3.2339   -3.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -3.4880   -4.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -2.9185   -4.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -2.0827   -3.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -1.8214   -2.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170    1.6183    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    2.2235    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    1.5226    2.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    2.1190    3.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -2.9762    3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592   -3.5494    4.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -2.9483    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -0.1211    4.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -1.2298    3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -1.8387    5.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.4962    4.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582   -1.5991    3.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -0.1840    4.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -1.4176    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -0.5633    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620   -2.7832   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -3.6861   -3.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -4.1352   -5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -3.1235   -5.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -1.6506   -3.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705    2.1619   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845    3.2374    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    3.0188    3.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 18 19  1  0
  8 21  1  0
 19 20  2  0
 21 22  2  0
 17 18  2  0
 22 23  1  0
 15 16  2  0
 23  6  2  0
 20 11  1  0
  6  7  1  0
  7  8  2  0
 11 12  1  0
 13 14  1  0
 12 13  2  0
 23 24  1  0
 13 15  1  0
  6  5  1  0
 16 17  1  0
  5  4  1  0
 11  9  1  0
  4  2  2  3
 15 20  1  0
  2  1  1  0
  9 10  2  0
  2  3  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 16 37  1  0
 12 35  1  0
 21 41  1  0
 22 42  1  0
  7 34  1  0
 14 36  1  0
 24 43  1  0
  5 32  1  0
  5 33  1  0
  4 31  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉NO₃

Average Mass

321.3760 Da

Monoisotopic Mass

321.13649 Da

IUPAC Name

1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-1H-indol-3-ol

Traditional Name

1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]indol-3-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])N(C(=O)C2=C([H])C(=C(O[H])C([H])=C2[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C12

InChI Identifier

InChI=1S/C20H19NO3/c1-13(2)7-8-14-11-15(9-10-18(14)22)20(24)21-12-19(23)16-5-3-4-6-17(16)21/h3-7,9-12,22-23H,8H2,1-2H3

InChI Key

CNSGPWMIBHPHNU-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Oxytropis falcata	JEOL database	Chen, W.-H.,et al, Phytochemistry 71, 1002 (2010)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Benzoylindoles

Direct Parent

Benzoylindoles

Alternative Parents

Substituents

Benzoylindole
Indolecarboxylic acid derivative
Hydroxyindole
Benzoic acid or derivatives
Indole
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
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	4.5	ALOGPS
logP	4.37	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.06	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.29 m³·mol⁻¹	ChemAxon
Polarizability	35.34 Å³	ChemAxon
Number of Rings	3	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

46850206

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, W.-H.,et al. (2010). Chen, W.-H.,et al, Phytochemistry 71, 1002 (2010). Phytochem..

Showing NP-Card for oxytrofalcatin E (NP0039336)

MOL for NP0039336 (oxytrofalcatin E)

3D MOL for NP0039336 (oxytrofalcatin E)

3D SDF for NP0039336 (oxytrofalcatin E)

3D-SDF for NP0039336 (oxytrofalcatin E)

PDB for NP0039336 (oxytrofalcatin E)

3D PDB for NP0039336 (oxytrofalcatin E)

SMILES for NP0039336 (oxytrofalcatin E)

INCHI for NP0039336 (oxytrofalcatin E)

Structure for NP0039336 (oxytrofalcatin E)

3D Structure for NP0039336 (oxytrofalcatin E)