NP-MRD: Showing NP-Card for aldingenin B (NP0032204)

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Record Information

Version

2.0

Created at

2021-06-19 23:04:14 UTC

Updated at

2021-06-30 00:01:15 UTC

NP-MRD ID

NP0032204

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aldingenin B

Provided By

JEOL Database JEOL Logo

Description

aldingenin B is found in Artocarpus communis , Artocarpus chama and Laurencia aldingensis. aldingenin B was first documented in 2006 (Carvalho, L. R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101043D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202101043D          

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M  END
> <DATABASE_ID>
NP0032204

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2(O[C@@]34O[C@]2([H])C([H])([H])[C@]1([H])[C@@]3(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(Br)C4([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H23BrO4/c1-12(2)10(16)7-15-14(4,19-12)8-5-11(18-15)13(3,20-15)6-9(8)17/h8-11,17H,5-7H2,1-4H3/t8-,9-,10-,11+,13-,14-,15+/m0/s1

> <INCHI_KEY>
JAWMXSKLDOVARM-MRLGMLJASA-N

> <FORMULA>
C15H23BrO4

> <MOLECULAR_WEIGHT>
347.249

> <EXACT_MASS>
346.077972

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.236298360317065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,7R,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.1^{7,10}.0^{2,7}]tetradecan-12-ol

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.1892453783333328

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.747838262208692

> <JCHEM_PKA_STRONGEST_BASIC>
-2.909095544109917

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
76.2086

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7R,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.1^{7,10}.0^{2,7}]tetradecan-12-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   -1.5528   -4.9845   -2.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -3.5352   -2.3984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1689   -3.5570   -3.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -2.7480   -3.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -2.1061   -2.2213 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0327   -3.1539   -1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -1.0628   -3.1740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2135    0.1476   -3.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    0.6593   -1.9948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5383   -0.3089   -1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -1.3513   -1.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5126   -2.2966   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -2.8855   -1.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7103   -4.0983   -0.0299 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -0.6888   -0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    0.5888   -0.9387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3669    1.6738    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.6065   -1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -0.4911   -2.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7654    0.1064   -3.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -5.7023   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -5.2565   -3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -5.1420   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051   -2.5390   -3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -3.9774   -4.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -4.1425   -3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -2.7240   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921   -3.9436   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -3.6463   -2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812   -1.5301   -4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -0.1571   -3.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    0.9359   -3.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993    1.6370   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.7428    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -3.0712    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -2.0810   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    1.6090    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    1.5525    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    2.6742   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    0.4457   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.5967   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.2743   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -0.5952   -4.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  1  0
 16  9  1  0
  9 33  1  6
 13 12  1  0
 12 11  1  0
  5  4  1  0
  4  2  1  0
  2 13  1  0
  5  6  1  1
  2  1  1  1
 11 15  1  1
 14 13  1  0
  3  2  1  0
 15 16  1  0
 16 17  1  1
 11 10  1  0
 16 18  1  0
 18 19  1  0
  7 19  1  0
  9  8  1  0
 19 20  1  0
  8  7  1  0
  7 30  1  6
  7  5  1  0
 19 42  1  1
  9 10  1  0
  8 31  1  0
  8 32  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 13 36  1  6
  3 24  1  0
  3 25  1  0
  3 26  1  0
 12 34  1  0
 12 35  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 20 43  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      -1.553  -4.984  -2.240  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.047  -3.535  -2.398  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.169  -3.557  -3.459  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.007  -2.748  -3.034  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.003  -2.106  -2.221  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.033  -3.154  -1.757  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.716  -1.063  -3.174  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.214   0.148  -3.380  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.614   0.659  -1.995  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.538  -0.309  -1.500  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.667  -1.351  -1.024  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.513  -2.297  -0.192  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.593  -2.886  -1.096  0.00  0.00           C+0
HETATM   14 Br   UNK     0      -3.710  -4.098  -0.030  0.00  0.00          Br+0
HETATM   15  O   UNK     0       0.344  -0.689  -0.269  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.513   0.589  -0.939  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.367   1.674   0.123  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.897   0.607  -1.583  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.060  -0.491  -2.650  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.765   0.106  -3.748  0.00  0.00           O+0
HETATM   21  H   UNK     0      -2.381  -5.702  -2.252  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.866  -5.256  -3.050  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.025  -5.142  -1.296  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.505  -2.539  -3.689  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.803  -3.977  -4.404  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.036  -4.143  -3.137  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.820  -2.724  -1.132  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.592  -3.944  -1.152  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.495  -3.646  -2.620  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.881  -1.530  -4.154  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.102  -0.157  -3.947  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.287   0.936  -3.954  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.099   1.637  -2.068  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.979  -1.743   0.634  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.901  -3.071   0.284  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.291  -2.081  -1.360  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.610   1.609   0.617  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.120   1.553   0.910  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.473   2.674  -0.308  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.667   0.446  -0.816  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.094   1.597  -2.014  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.724  -1.274  -2.280  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.952  -0.595  -4.396  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    4   13    1    3                                             
CONECT    3    2   24   25   26                                             
CONECT    4    5    2                                                       
CONECT    5   11    4    6    7                                             
CONECT    6    5   27   28   29                                             
CONECT    7   19    8   30    5                                             
CONECT    8    9    7   31   32                                             
CONECT    9   16   33    8   10                                             
CONECT   10   11    9                                                       
CONECT   11    5   12   15   10                                             
CONECT   12   13   11   34   35                                             
CONECT   13   12    2   14   36                                             
CONECT   14   13                                                            
CONECT   15   11   16                                                       
CONECT   16    9   15   17   18                                             
CONECT   17   16   37   38   39                                             
CONECT   18   16   19   40   41                                             
CONECT   19   18    7   20   42                                             
CONECT   20   19   43                                                       
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

RDKit          3D

43 46  0  0  0  0  0  0  0  0999 V2000
   -1.5528   -4.9845   -2.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -3.5352   -2.3984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1689   -3.5570   -3.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -2.7480   -3.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -2.1061   -2.2213 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0327   -3.1539   -1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -1.0628   -3.1740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2135    0.1476   -3.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    0.6593   -1.9948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5383   -0.3089   -1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -1.3513   -1.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5126   -2.2966   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -2.8855   -1.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7103   -4.0983   -0.0299 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -0.6888   -0.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    0.5888   -0.9387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3669    1.6738    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.6065   -1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -0.4911   -2.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7654    0.1064   -3.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -5.7023   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -5.2565   -3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -5.1420   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051   -2.5390   -3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -3.9774   -4.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -4.1425   -3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -2.7240   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921   -3.9436   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -3.6463   -2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812   -1.5301   -4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -0.1571   -3.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    0.9359   -3.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993    1.6370   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.7428    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -3.0712    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906   -2.0810   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    1.6090    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    1.5525    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    2.6742   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    0.4457   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.5967   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.2743   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -0.5952   -4.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  1  0
 16  9  1  0
  9 33  1  6
 13 12  1  0
 12 11  1  0
  5  4  1  0
  4  2  1  0
  2 13  1  0
  5  6  1  1
  2  1  1  1
 11 15  1  1
 14 13  1  0
  3  2  1  0
 15 16  1  0
 16 17  1  1
 11 10  1  0
 16 18  1  0
 18 19  1  0
  7 19  1  0
  9  8  1  0
 19 20  1  0
  8  7  1  0
  7 30  1  6
  7  5  1  0
 19 42  1  1
  9 10  1  0
  8 31  1  0
  8 32  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 13 36  1  6
  3 24  1  0
  3 25  1  0
  3 26  1  0
 12 34  1  0
 12 35  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 20 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₃BrO₄

Average Mass

347.2490 Da

Monoisotopic Mass

346.07797 Da

IUPAC Name

(1S,2S,5S,7R,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.1^{7,10}.0^{2,7}]tetradecan-12-ol

Traditional Name

(1S,2S,5S,7R,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.1^{7,10}.0^{2,7}]tetradecan-12-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]2(O[C@@]34O[C@]2([H])C([H])([H])[C@]1([H])[C@@]3(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(Br)C4([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H23BrO4/c1-12(2)10(16)7-15-14(4,19-12)8-5-11(18-15)13(3,20-15)6-9(8)17/h8-11,17H,5-7H2,1-4H3/t8-,9-,10-,11+,13-,14-,15+/m0/s1

InChI Key

JAWMXSKLDOVARM-MRLGMLJASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Artocarpus altilis	Plant	KNApSAcK
Artocarpus chama	Plant	KNApSAcK
Laurencia aldingensis	JEOL database	Carvalho, L. R., et al, Phytochemistry 67, 1331 (2006)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.75	ALOGPS
logP	2.19	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	76.21 m³·mol⁻¹	ChemAxon
Polarizability	32.24 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

Not Available

References

General References

Carvalho, L. R., et al. (2006). Carvalho, L. R., et al, Phytochemistry 67, 1331 (2006). Phytochem..

Showing NP-Card for aldingenin B (NP0032204)

MOL for NP0032204 (aldingenin B)

3D MOL for NP0032204 (aldingenin B)

3D SDF for NP0032204 (aldingenin B)

3D-SDF for NP0032204 (aldingenin B)

PDB for NP0032204 (aldingenin B)

3D PDB for NP0032204 (aldingenin B)

SMILES for NP0032204 (aldingenin B)

INCHI for NP0032204 (aldingenin B)

Structure for NP0032204 (aldingenin B)

3D Structure for NP0032204 (aldingenin B)