NP-MRD: Showing NP-Card for burttinonedehydrate (NP0030746)

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Record Information

Version

2.0

Created at

2021-06-19 22:01:31 UTC

Updated at

2021-06-29 23:58:55 UTC

NP-MRD ID

NP0030746

Secondary Accession Numbers

None

Natural Product Identification

Common Name

burttinonedehydrate

Provided By

JEOL Database JEOL Logo

Description

burttinonedehydrate is found in Erythrina abyssinica and Erythrina burttii. burttinonedehydrate was first documented in 2003 (PMID: 12770595). Based on a literature review very few articles have been published on Burttinonedehydrate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100013D          

 59 61  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100013D          

 59 61  0  0  0  0            999 V2000
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    1.8516    5.1729   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043    1.6270    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874    2.5601    2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    3.8025    4.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    3.0914    4.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637    4.5293    3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588    1.6354    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    3.2814    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    0.1395    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -1.1192   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -1.8754    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -1.5306   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4434   -5.9522   -3.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830   -2.5916   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2788    3.8186    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    3.3393    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5944    3.4968   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734    1.8870    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424    1.3514   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    2.3384   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602    2.9780   -2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    5.0570   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    6.2251   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    4.9193   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  2  0  0  0  0
 22 23  2  0  0  0  0
 19 17  1  0  0  0  0
 23 29  1  0  0  0  0
 20 21  1  0  0  0  0
 29  6  2  0  0  0  0
 13 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 11 10  1  0  0  0  0
 29 30  1  0  0  0  0
  9 21  1  0  0  0  0
 30 31  1  0  0  0  0
 20 13  1  0  0  0  0
 23 24  1  0  0  0  0
 17 18  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
 14 15  1  0  0  0  0
  4  2  1  0  0  0  0
 16 14  1  0  0  0  0
  2  1  2  0  0  0  0
 11 12  2  0  0  0  0
  2  3  1  0  0  0  0
 14 13  2  0  0  0  0
 24 25  1  0  0  0  0
  9  8  1  0  0  0  0
 25 26  2  3  0  0  0
 17 16  2  0  0  0  0
 26 27  1  0  0  0  0
  8 22  1  0  0  0  0
 26 28  1  0  0  0  0
  9 10  1  0  0  0  0
 16 44  1  0  0  0  0
 19 46  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
  9 40  1  6  0  0  0
 18 45  1  0  0  0  0
 15 43  1  0  0  0  0
 22 47  1  0  0  0  0
  7 39  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
  5 38  1  0  0  0  0
  4 37  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 25 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030746

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C(\C([H])=C(/[H])C(=C([H])[H])C([H])([H])[H])=C(OC([H])([H])[H])C(=C3[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=O)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-8,10-13,23,27-28H,1,9,14H2,2-5H3/b8-6+/t23-/m0/s1

> <INCHI_KEY>
NCRSCUAICIRLHP-DRGXBFSJSA-N

> <FORMULA>
C26H28O5

> <MOLECULAR_WEIGHT>
420.505

> <EXACT_MASS>
420.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.91153075470524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5,7-dihydroxy-2-[4-methoxy-3-(3-methylbut-2-en-1-yl)-5-[(1E)-3-methylbuta-1,3-dien-1-yl]phenyl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
6.216848118666668

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.508211006951656

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8668112415624964

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5969129593681775

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
124.30179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
burttinonedehydrate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
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 22 23  2  0
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  2  1  2  0
 11 12  2  0
  2  3  1  0
 14 13  2  0
 24 25  1  0
  9  8  1  0
 25 26  2  3
 17 16  2  0
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  9 40  1  6
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 28 55  1  0
 28 56  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       6.505   2.269   2.157  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.237   2.685   2.316  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.863   3.574   3.472  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.214   2.273   1.365  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.917   2.622   1.404  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.921   2.190   0.406  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.870   0.851  -0.008  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.884   0.397  -0.899  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.810  -1.060  -1.317  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.114  -1.890  -0.247  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.061  -3.312  -0.723  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.838  -4.091  -0.413  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.189  -3.783  -1.547  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.300  -5.121  -1.943  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.362  -6.070  -1.635  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.403  -5.547  -2.678  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.397  -4.628  -3.004  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.500  -5.001  -3.714  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.298  -3.294  -2.617  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.182  -2.867  -1.900  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.144  -1.541  -1.556  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.083   1.305  -1.353  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.067   2.652  -0.951  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.173   3.570  -1.421  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.411   3.440  -0.575  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.616   2.944  -0.920  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.744   2.917   0.079  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.972   2.376  -2.265  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.952   3.086  -0.085  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.944   4.397   0.334  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.852   5.173  -0.453  0.00  0.00           C+0
HETATM   32  H   UNK     0       6.804   1.627   1.334  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.287   2.560   2.851  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.725   3.803   4.109  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.111   3.091   4.105  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.464   4.529   3.113  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.559   1.635   0.551  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.528   3.281   2.175  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.596   0.140   0.384  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.266  -1.119  -2.272  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.655  -1.875   0.706  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.908  -1.531  -0.083  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.346  -5.640  -1.103  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.473  -6.588  -2.976  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.443  -5.952  -3.907  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.083  -2.592  -2.882  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.878   0.963  -2.015  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.847   4.617  -1.395  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.368   3.374  -2.480  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.279   3.819   0.440  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.454   3.339   1.047  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.594   3.497  -0.294  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.073   1.887   0.252  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.342   1.351  -2.154  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.131   2.338  -2.960  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.760   2.978  -2.730  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.658   5.057  -1.526  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.699   6.225  -0.195  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.892   4.919  -0.229  0.00  0.00           H+0
CONECT    1    2   32   33                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   34   35   36                                             
CONECT    4    5    2   37                                                  
CONECT    5    6    4   38                                                  
CONECT    6   29    7    5                                                  
CONECT    7    6    8   39                                                  
CONECT    8    7    9   22                                                  
CONECT    9   21    8   10   40                                             
CONECT   10   11    9   41   42                                             
CONECT   11   13   10   12                                                  
CONECT   12   11                                                            
CONECT   13   11   20   14                                                  
CONECT   14   15   16   13                                                  
CONECT   15   14   43                                                       
CONECT   16   14   17   44                                                  
CONECT   17   19   18   16                                                  
CONECT   18   17   45                                                       
CONECT   19   20   17   46                                                  
CONECT   20   19   21   13                                                  
CONECT   21   20    9                                                       
CONECT   22   23    8   47                                                  
CONECT   23   22   29   24                                                  
CONECT   24   23   25   48   49                                             
CONECT   25   24   26   50                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   51   52   53                                             
CONECT   28   26   54   55   56                                             
CONECT   29   23    6   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   57   58   59                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   22                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
CONECT   57   31                                                            
CONECT   58   31                                                            
CONECT   59   31                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

RDKit          3D

59 61  0  0  0  0  0  0  0  0999 V2000
    6.5050    2.2689    2.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    2.6852    2.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627    3.5743    3.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141    2.2731    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    2.6224    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    2.1904    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700    0.8506   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.3969   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   -1.0599   -1.3175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1139   -1.8895   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -3.3122   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379   -4.0910   -0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -3.7831   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -5.1207   -1.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -6.0696   -1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -5.5470   -2.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -4.6282   -3.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -5.0010   -3.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -3.2943   -2.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -2.8667   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -1.5409   -1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    1.3053   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    2.6518   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    3.5704   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    3.4398   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159    2.9438   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441    2.9169    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723    2.3762   -2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    3.0861   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    4.3973    0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516    5.1729   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043    1.6270    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874    2.5601    2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    3.8025    4.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    3.0914    4.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637    4.5293    3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588    1.6354    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    3.2814    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    0.1395    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -1.1192   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -1.8754    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -1.5306   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -5.6399   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -6.5885   -2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -5.9522   -3.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830   -2.5916   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    0.9628   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    4.6165   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    3.3744   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    3.8186    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    3.3393    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5944    3.4968   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734    1.8870    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424    1.3514   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    2.3384   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602    2.9780   -2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    5.0570   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    6.2251   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    4.9193   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  2  0
 22 23  2  0
 19 17  1  0
 23 29  1  0
 20 21  1  0
 29  6  2  0
 13 11  1  0
  6  7  1  0
  7  8  2  0
 11 10  1  0
 29 30  1  0
  9 21  1  0
 30 31  1  0
 20 13  1  0
 23 24  1  0
 17 18  1  0
  6  5  1  0
  5  4  2  0
 14 15  1  0
  4  2  1  0
 16 14  1  0
  2  1  2  0
 11 12  2  0
  2  3  1  0
 14 13  2  0
 24 25  1  0
  9  8  1  0
 25 26  2  3
 17 16  2  0
 26 27  1  0
  8 22  1  0
 26 28  1  0
  9 10  1  0
 16 44  1  0
 19 46  1  0
 10 41  1  0
 10 42  1  0
  9 40  1  6
 18 45  1  0
 15 43  1  0
 22 47  1  0
  7 39  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 24 48  1  0
 24 49  1  0
  5 38  1  0
  4 37  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 25 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END

View in JSmol

Synonyms

Value	Source
Burttinonedehydric acid	Generator

Chemical Formula

C₂₆H₂₈O₅

Average Mass

420.5050 Da

Monoisotopic Mass

420.19367 Da

IUPAC Name

(2S)-5,7-dihydroxy-2-[4-methoxy-3-(3-methylbut-2-en-1-yl)-5-[(1E)-3-methylbuta-1,3-dien-1-yl]phenyl]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

burttinonedehydrate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C(\C([H])=C(/[H])C(=C([H])[H])C([H])([H])[H])=C(OC([H])([H])[H])C(=C3[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=O)=C1[H]

InChI Identifier

InChI=1S/C26H28O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-8,10-13,23,27-28H,1,9,14H2,2-5H3/b8-6+/t23-/m0/s1

InChI Key

NCRSCUAICIRLHP-DRGXBFSJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Erythrina abyssinica	LOTUS Database	35616633
Erythrina burttii	JEOL database	Yenesew, A., et al., Phytochemistry 63, 445 (2003)

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	4.71	ALOGPS
logP	6.22	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.87	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.3 m³·mol⁻¹	ChemAxon
Polarizability	47.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

C00014174

Chemspider ID

24715074

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yenesew A, Irungu B, Derese S, Midiwo JO, Heydenreich M, Peter MG: Two prenylated flavonoids from the stem bark of Erythrina burttii. Phytochemistry. 2003 Jun;63(4):445-8. doi: 10.1016/s0031-9422(03)00209-7. [PubMed:12770595 ]
Yenesew, A., et al. (2003). Yenesew, A., et al., Phytochemistry 63, 445 (2003) . Phytochem..

Showing NP-Card for burttinonedehydrate (NP0030746)

MOL for NP0030746 (burttinonedehydrate)

3D MOL for NP0030746 (burttinonedehydrate)

3D SDF for NP0030746 (burttinonedehydrate)

3D-SDF for NP0030746 (burttinonedehydrate)

PDB for NP0030746 (burttinonedehydrate)

3D PDB for NP0030746 (burttinonedehydrate)

SMILES for NP0030746 (burttinonedehydrate)

INCHI for NP0030746 (burttinonedehydrate)

Structure for NP0030746 (burttinonedehydrate)

3D Structure for NP0030746 (burttinonedehydrate)