NP-MRD: Showing NP-Card for lucidafuranocoumarin C (NP0041642)

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Record Information

Version

2.0

Created at

2021-06-20 23:30:17 UTC

Updated at

2021-06-30 00:16:16 UTC

NP-MRD ID

NP0041642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lucidafuranocoumarin C

Provided By

JEOL Database JEOL Logo

Description

lucidafuranocoumarin C is found in Feroniella lucida. lucidafuranocoumarin C was first documented in 2012 (Sripisut, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101303D          

 52 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101303D          

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    3.4374   -0.3039   -2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -1.8763   -3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -3.6746    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -1.4802    4.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -0.4096    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072   -4.7326    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 27 26  1  0  0  0  0
 23 24  2  0  0  0  0
 21 22  1  0  0  0  0
 13 12  1  0  0  0  0
 22 23  1  0  0  0  0
 12 10  1  0  0  0  0
 23 25  1  0  0  0  0
 10  7  1  0  0  0  0
 25 26  2  0  0  0  0
  7  6  1  0  0  0  0
 19 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  3  1  0  0  0  0
 15 14  2  0  0  0  0
  7  8  1  0  0  0  0
 19 20  2  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
  3  2  2  0  0  0  0
 27 14  1  0  0  0  0
  2 28  1  0  0  0  0
 15 16  1  0  0  0  0
 28 29  2  0  0  0  0
 16 17  2  0  0  0  0
 28 30  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 27 21  2  0  0  0  0
  7  9  1  6  0  0  0
 20 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 10 43  1  1  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  4 35  1  6  0  0  0
  3 34  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 11 44  1  0  0  0  0
 30 52  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  5 36  1  0  0  0  0
  9 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])[C@@]([H])(O[H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])OC1=C2C([H])=C([H])OC2=C([H])C2=C1C([H])=C([H])C(=O)O2)\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c1-11(20(25)26)7-12(22)9-21(2,27)17(23)10-29-19-13-3-4-18(24)30-16(13)8-15-14(19)5-6-28-15/h3-8,12,17,22-23,27H,9-10H2,1-2H3,(H,25,26)/b11-7+/t12-,17-,21-/m1/s1

> <INCHI_KEY>
WYBYWLAOBATXAF-LODOVJSVSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.398

> <EXACT_MASS>
418.126382288

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.38079724814631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4S,6R,7R)-4,6,7-trihydroxy-2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oct-2-enoic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.7872820203333332

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.129181009083887

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.184178203943424

> <JCHEM_PKA_STRONGEST_BASIC>
-2.832168129727967

> <JCHEM_POLAR_SURFACE_AREA>
146.66

> <JCHEM_REFRACTIVITY>
105.07939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4S,6R,7R)-4,6,7-trihydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.8118   -3.3511    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -2.6988    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842   -1.5629    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -0.6302   -0.0746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1489   -0.5466    0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -1.0929   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -0.0565   -2.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6044   -0.6300   -3.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    1.0937   -2.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    0.4463   -1.5074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0406    1.4663   -2.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -0.6407   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -0.0249   -0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -0.9883   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -1.3729   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -1.0243   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908   -1.7875   -2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -2.5841   -1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -2.3301   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143   -2.9327    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -2.5047    1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -3.1042    2.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -2.7667    3.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -3.2853    4.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -1.7422    3.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -1.1656    2.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -1.5450    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627   -3.3776    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5029   -3.0901    1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157   -4.3868    2.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780   -2.9694    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -4.4276    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -3.2017    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022   -1.2335    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    0.3725   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -0.2572    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -2.0209   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -1.3314   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    0.0955   -4.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -0.8623   -4.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -1.5452   -3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    1.7830   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    0.9804   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    1.7266   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -1.4638   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -1.0235   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -0.3039   -2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -1.8763   -3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -3.6746    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -1.4802    4.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -0.4096    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072   -4.7326    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 27 26  1  0
 23 24  2  0
 21 22  1  0
 13 12  1  0
 22 23  1  0
 12 10  1  0
 23 25  1  0
 10  7  1  0
 25 26  2  0
  7  6  1  0
 19 15  1  0
  4  6  1  0
  4  3  1  0
 15 14  2  0
  7  8  1  0
 19 20  2  0
 10 11  1  0
 20 21  1  0
  3  2  2  0
 27 14  1  0
  2 28  1  0
 15 16  1  0
 28 29  2  0
 16 17  2  0
 28 30  1  0
 17 18  1  0
  2  1  1  0
 18 19  1  0
  4  5  1  0
 27 21  2  0
  7  9  1  6
 20 49  1  0
 25 50  1  0
 26 51  1  0
 16 47  1  0
 17 48  1  0
 12 45  1  0
 12 46  1  0
 10 43  1  1
  6 37  1  0
  6 38  1  0
  4 35  1  6
  3 34  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 11 44  1  0
 30 52  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 36  1  0
  9 42  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.812  -3.351   1.537  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.119  -2.699   1.198  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.284  -1.563   0.487  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.244  -0.630  -0.075  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.149  -0.547   0.832  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.767  -1.093  -1.457  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.929  -0.057  -2.238  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.604  -0.630  -3.628  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.767   1.094  -2.470  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.657   0.446  -1.507  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.041   1.466  -2.330  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.382  -0.641  -1.207  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.438  -0.025  -0.441  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.333  -0.988  -0.025  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.406  -1.373  -0.858  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.870  -1.024  -2.156  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.991  -1.788  -2.388  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.255  -2.584  -1.320  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.298  -2.330  -0.386  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.214  -2.933   0.865  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.155  -2.505   1.671  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.067  -3.104   2.949  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.063  -2.767   3.845  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.964  -3.285   4.950  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.103  -1.742   3.405  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.172  -1.166   2.202  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.223  -1.545   1.265  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.363  -3.378   1.645  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.503  -3.090   1.328  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.116  -4.387   2.495  0.00  0.00           O+0
HETATM   31  H   UNK     0      -1.978  -2.969   0.943  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.851  -4.428   1.337  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.574  -3.202   2.595  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.302  -1.234   0.267  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.681   0.373  -0.140  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.529  -0.257   1.682  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.190  -2.021  -1.358  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.656  -1.331  -2.057  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.064   0.096  -4.246  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.526  -0.862  -4.175  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.008  -1.545  -3.564  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.161   1.783  -2.813  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.928   0.980  -0.591  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.773   1.727  -1.855  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.065  -1.464  -0.640  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.807  -1.024  -2.142  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.437  -0.304  -2.835  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.679  -1.876  -3.217  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.932  -3.675   1.191  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.332  -1.480   4.120  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.452  -0.410   1.906  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.007  -4.733   2.709  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3   28    1                                                  
CONECT    3    4    2   34                                                  
CONECT    4    6    3    5   35                                             
CONECT    5    4   36                                                       
CONECT    6    7    4   37   38                                             
CONECT    7   10    6    8    9                                             
CONECT    8    7   39   40   41                                             
CONECT    9    7   42                                                       
CONECT   10   12    7   11   43                                             
CONECT   11   10   44                                                       
CONECT   12   13   10   45   46                                             
CONECT   13   14   12                                                       
CONECT   14   13   15   27                                                  
CONECT   15   19   14   16                                                  
CONECT   16   15   17   47                                                  
CONECT   17   16   18   48                                                  
CONECT   18   17   19                                                       
CONECT   19   15   20   18                                                  
CONECT   20   19   21   49                                                  
CONECT   21   22   20   27                                                  
CONECT   22   21   23                                                       
CONECT   23   24   22   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   50                                                  
CONECT   26   27   25   51                                                  
CONECT   27   26   14   21                                                  
CONECT   28    2   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   52                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   20                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   30                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
   -2.8118   -3.3511    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -2.6988    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842   -1.5629    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -0.6302   -0.0746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1489   -0.5466    0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -1.0929   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9908   -1.7875   -2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -2.5841   -1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -2.3301   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143   -2.9327    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -2.5047    1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -3.1042    2.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -2.7667    3.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -3.2853    4.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -1.7422    3.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -1.1656    2.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -1.5450    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627   -3.3776    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5029   -3.0901    1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157   -4.3868    2.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₉

Average Mass

418.3980 Da

Monoisotopic Mass

418.12638 Da

IUPAC Name

(2E,4S,6R,7R)-4,6,7-trihydroxy-2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oct-2-enoic acid

Traditional Name

(2E,4S,6R,7R)-4,6,7-trihydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C(/[H])[C@@]([H])(O[H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])OC1=C2C([H])=C([H])OC2=C([H])C2=C1C([H])=C([H])C(=O)O2)\C([H])([H])[H]

InChI Identifier

InChI=1S/C21H22O9/c1-11(20(25)26)7-12(22)9-21(2,27)17(23)10-29-19-13-3-4-18(24)30-16(13)8-15-14(19)5-6-28-15/h3-8,12,17,22-23,27H,9-10H2,1-2H3,(H,25,26)/b11-7+/t12-,17-,21-/m1/s1

InChI Key

WYBYWLAOBATXAF-LODOVJSVSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Feroniella lucida	JEOL database	Sripisut, T., et al, Phytochem. Lett. 5, 309 (2012)

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	1.24	ALOGPS
logP	0.79	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.08 m³·mol⁻¹	ChemAxon
Polarizability	41.38 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	Yes	ChemAxon

External Links

Not Available

References

General References

Sripisut, T., et al. (2012). Sripisut, T., et al, Phytochem. Lett. 5, 309 (2012). Phytochem..

Showing NP-Card for lucidafuranocoumarin C (NP0041642)

MOL for NP0041642 (lucidafuranocoumarin C)

3D MOL for NP0041642 (lucidafuranocoumarin C)

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3D-SDF for NP0041642 (lucidafuranocoumarin C)

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3D PDB for NP0041642 (lucidafuranocoumarin C)

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INCHI for NP0041642 (lucidafuranocoumarin C)

Structure for NP0041642 (lucidafuranocoumarin C)

3D Structure for NP0041642 (lucidafuranocoumarin C)