NP-MRD: Showing NP-Card for remangiflavanone B (NP0029232)

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Record Information

Version

2.0

Created at

2021-06-19 20:54:48 UTC

Updated at

2021-06-29 23:56:28 UTC

NP-MRD ID

NP0029232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

remangiflavanone B

Provided By

JEOL Database JEOL Logo

Description

Remangiflavanone b is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. remangiflavanone B is found in Physena madagascariensis. remangiflavanone B was first documented in 2000 (Deng, Y., et al.). Based on a literature review very few articles have been published on Remangiflavanone b.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306192122543D          

 59 61  0  0  0  0            999 V2000
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   -2.6215    4.0505   -2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    2.9869   -3.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    4.6452   -2.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4604    4.0364   -0.8471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1514    2.6417   -1.1247 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7068    2.0456    0.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9103    0.5433    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -0.0460    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    0.6865   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -1.4324    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -2.2604    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -3.6096    0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -1.7042    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -0.3131    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5670   -0.8989   -2.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15  8  2  0  0  0  0
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  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
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  8  7  1  0  0  0  0
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  6  5  1  0  0  0  0
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 18 24  2  0  0  0  0
  4  2  1  0  0  0  0
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  2  1  2  3  0  0  0
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M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652306192122543D          

 59 61  0  0  0  0            999 V2000
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  8  9  1  0  0  0  0
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  4  2  1  0  0  0  0
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  2  1  2  3  0  0  0
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 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C(O[H])=C([H])C(O[H])=C2C(=O)C1([H])[H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h7-8,10-11,15,23,26-29H,1,3,5-6,9,12H2,2,4H3/t15-,23+/m1/s1

> <INCHI_KEY>
CBIZXZGHIBJYRA-CMJOXMDJSA-N

> <FORMULA>
C25H28O6

> <MOLECULAR_WEIGHT>
424.493

> <EXACT_MASS>
424.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.84403889079468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
5.878141775

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.973965357768499

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.092607331453257

> <JCHEM_PKA_STRONGEST_BASIC>
-4.949735505324375

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
119.11869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
remangiflavanone B

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.681   4.500  -1.527  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.622   4.051  -2.221  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.777   2.987  -3.271  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.243   4.645  -2.022  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.460   4.036  -0.847  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.151   2.642  -1.125  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.707   2.046   0.195  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.910   0.543   0.144  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.175  -0.046   0.009  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.318   0.687  -0.143  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.337  -1.432   0.009  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.225  -2.260   0.117  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.454  -3.610   0.112  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.051  -1.704   0.219  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206  -0.313   0.224  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.443   0.276   0.333  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.484  -0.521  -0.261  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.796   0.238  -0.189  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.056   1.160   0.840  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.271   1.846   0.899  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.237   1.609  -0.071  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.435   2.260  -0.055  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.013   0.695  -1.094  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.798   0.014  -1.144  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.567  -0.899  -2.135  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.581  -1.854   0.465  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.255  -2.551   0.348  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.137  -3.774   0.401  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.214   2.650  -2.226  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.247   3.511  -2.257  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.038   1.624  -3.315  0.00  0.00           C+0
HETATM   32  H   UNK     0      -3.580   5.284  -0.783  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.675   4.090  -1.679  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.256   2.071  -2.983  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.372   3.334  -4.227  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.828   2.726  -3.436  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.670   4.593  -2.954  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.361   5.719  -1.820  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.332   4.737  -0.557  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.128   3.972   0.023  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.672   2.003  -1.460  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.630   2.556   0.496  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.010   2.252   1.019  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.089   1.537  -0.553  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.329  -1.865  -0.082  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.590  -4.067   0.226  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.220  -0.659  -1.319  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.305   1.356   1.604  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.439   2.558   1.701  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.457   2.851   0.716  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.789   0.529  -1.833  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.354  -0.942  -2.706  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.354  -2.488   0.017  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.798  -1.725   1.532  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.396   4.263  -1.489  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.976   3.493  -3.063  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.853   1.656  -4.046  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.013   0.614  -2.895  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.103   1.800  -3.854  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   38                                             
CONECT    5    6    4   39   40                                             
CONECT    6    7    5   29   41                                             
CONECT    7    8    6   42   43                                             
CONECT    8   15    9    7                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   44                                                       
CONECT   11   12    9   45                                                  
CONECT   12   13   11   14                                                  
CONECT   13   12   46                                                       
CONECT   14   27   15   12                                                  
CONECT   15    8   16   14                                                  
CONECT   16   15   17                                                       
CONECT   17   18   26   16   47                                             
CONECT   18   19   17   24                                                  
CONECT   19   20   18   48                                                  
CONECT   20   19   21   49                                                  
CONECT   21   22   23   20                                                  
CONECT   22   21   50                                                       
CONECT   23   24   21   51                                                  
CONECT   24   18   23   25                                                  
CONECT   25   24   52                                                       
CONECT   26   27   17   53   54                                             
CONECT   27   28   14   26                                                  
CONECT   28   27                                                            
CONECT   29    6   30   31                                                  
CONECT   30   29   55   56                                                  
CONECT   31   29   57   58   59                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   17                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   30                                                            
CONECT   56   30                                                            
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
   -3.6807    4.4996   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    4.0505   -2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    2.9869   -3.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    4.6452   -2.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    4.0364   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514    2.6417   -1.1247 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7068    2.0456    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    0.5433    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -0.0460    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    0.6865   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -1.4324    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -2.2604    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -3.6096    0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -1.7042    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -0.3131    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4838   -0.5205   -0.2606 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0556    1.1601    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2374    1.6087   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4354    2.2601   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131    0.6953   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    0.0138   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670   -0.8989   -2.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -1.8540    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -2.5510    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -3.7739    0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.6503   -2.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    3.5109   -2.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    1.6238   -3.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804    5.2835   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    4.0897   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    2.0709   -2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    3.3339   -4.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278    2.7260   -3.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    4.5934   -2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    5.7191   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    4.7375   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    3.9716    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    2.0026   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    2.5559    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    2.2517    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    1.5372   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -1.8648   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899   -4.0670    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -0.6590   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053    1.3558    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391    2.5581    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4575    2.8510    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894    0.5287   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538   -0.9421   -2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -2.4876    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -1.7252    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    4.2635   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    3.4929   -3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    1.6564   -4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    0.6140   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    1.7997   -3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  8  2  0
 20 19  2  0
 19 18  1  0
 17 18  1  0
  8  9  1  0
 21 22  1  0
 15 16  1  0
 27 28  2  0
 14 27  1  0
 12 13  1  0
 27 26  1  0
  9 10  1  0
 26 17  1  0
  8  7  1  0
 17 16  1  0
  6  7  1  0
 15 14  1  0
  6  5  1  0
  5  4  1  0
 18 24  2  0
  4  2  1  0
 11 12  1  0
  2  1  2  3
 24 23  1  0
  2  3  1  0
 12 14  2  0
  6 29  1  0
 23 21  2  0
 29 30  2  3
  9 11  2  0
 29 31  1  0
 21 20  1  0
 24 25  1  0
 11 45  1  0
 26 53  1  0
 26 54  1  0
 17 47  1  6
 23 51  1  0
 20 49  1  0
 19 48  1  0
 22 50  1  0
 13 46  1  0
 10 44  1  0
  7 42  1  0
  7 43  1  0
  6 41  1  6
  5 39  1  0
  5 40  1  0
  4 37  1  0
  4 38  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 25 52  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S)-2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(1-methylethenyl)-5-hexen-1-yl]-2,3-dihydro-4H-1-benzopyran-4-one	ChEBI
(2S)-5,7,2',4'-Tetrahydroxy-8-lavandulylflavanone	ChEBI
Remangi-flavanone b	MeSH

Chemical Formula

C₂₅H₂₈O₆

Average Mass

424.4930 Da

Monoisotopic Mass

424.18859 Da

IUPAC Name

(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

remangiflavanone B

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C(O[H])=C([H])C(O[H])=C2C(=O)C1([H])[H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h7-8,10-11,15,23,26-29H,1,3,5-6,9,12H2,2,4H3/t15-,23+/m1/s1

InChI Key

CBIZXZGHIBJYRA-CMJOXMDJSA-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
Physena madagascariensis	JEOL database	Deng, Y., et al, J. Nat. Prod. 63, 1082 (2000)

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	4.04	ALOGPS
logP	5.88	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.09	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	119.12 m³·mol⁻¹	ChemAxon
Polarizability	44.84 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

C00014194

Chemspider ID

8916332

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

66298

Good Scents ID

Not Available

References

General References

Deng, Y., et al. (2000). Deng, Y., et al, J. Nat. Prod. 63, 1082 (2000). J. Nat. Prod..

Showing NP-Card for remangiflavanone B (NP0029232)

MOL for NP0029232 (remangiflavanone B)

3D MOL for NP0029232 (remangiflavanone B)

3D SDF for NP0029232 (remangiflavanone B)

3D-SDF for NP0029232 (remangiflavanone B)

PDB for NP0029232 (remangiflavanone B)

3D PDB for NP0029232 (remangiflavanone B)

SMILES for NP0029232 (remangiflavanone B)

INCHI for NP0029232 (remangiflavanone B)

Structure for NP0029232 (remangiflavanone B)

3D Structure for NP0029232 (remangiflavanone B)