NP-MRD: Showing NP-Card for neohelmanthicin A (NP0030148)

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Record Information

Version

2.0

Created at

2021-06-19 21:34:53 UTC

Updated at

2021-06-29 23:57:57 UTC

NP-MRD ID

NP0030148

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neohelmanthicin A

Provided By

JEOL Database JEOL Logo

Description

Neohelmanthicin belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. neohelmanthicin A is found in Thapsia garganica. neohelmanthicin A was first documented in 2006 (Liu, H., et al.). Based on a literature review very few articles have been published on Neohelmanthicin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123343D          

 70 71  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192123343D          

 70 71  0  0  0  0            999 V2000
   -2.7075   -0.9496   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6030    3.1064   -2.2346 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1600    3.4167   -4.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    3.1490   -1.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    1.2113   -2.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0030148

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@](C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C1=C([H])C(OC([H])([H])[H])=C2OC([H])([H])OC2=C1[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O10/c1-9-14(3)23(27)35-17(6)26(7,30)25(29)34-16(5)21(36-24(28)15(4)10-2)18-11-19(31-8)22-20(12-18)32-13-33-22/h9-12,16-17,21,30H,13H2,1-8H3/b14-9-,15-10-/t16-,17-,21-,26+/m0/s1

> <INCHI_KEY>
GWGKUNRASDCVQT-JESYTELNSA-N

> <FORMULA>
C26H34O10

> <MOLECULAR_WEIGHT>
506.548

> <EXACT_MASS>
506.215197295

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.43602304182813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-2-{[(2R,3S)-2-hydroxy-2-methyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}butanoyl]oxy}-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.878645353333334

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.639514888404669

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2686761878117965

> <JCHEM_POLAR_SURFACE_AREA>
126.82000000000001

> <JCHEM_REFRACTIVITY>
129.1683

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-{[(2R,3S)-2-hydroxy-2-methyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}butanoyl]oxy}-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 71  0  0  0  0  0  0  0  0999 V2000
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   -2.3062    0.0434    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6030    3.1064   -2.2346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8057    4.6066   -2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    2.7335   -2.7449 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1600    3.4167   -4.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    3.1490   -1.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8047   -2.1787   -2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5031   -0.1892    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -1.3827    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    0.2909    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    0.3709    3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    0.4674    2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    1.7886    3.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    0.1664    4.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -2.2463   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8473   -3.1339   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -3.5994   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159   -7.8990   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -7.8161   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 35 36  1  0
 13 10  1  0
 36 31  1  0
 10 11  1  0
 33 32  2  0
 10  8  1  0
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  8  7  1  0
  8  9  1  0
 31 32  1  0
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 31 28  2  0
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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      -2.708  -0.950  -0.186  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.306   0.043   0.859  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.955   1.329   0.670  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.548   2.243   1.785  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.992   1.941  -0.681  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.967   1.944  -1.414  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.779   2.481  -0.940  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.603   3.106  -2.235  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.806   4.607  -2.024  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.812   2.733  -2.745  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.160   3.417  -4.067  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.790   3.149  -1.780  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.851   1.211  -2.996  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.096   0.535  -3.382  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.087   0.700  -2.721  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.167  -0.743  -2.707  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.644  -1.097  -2.866  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.535  -1.288  -1.394  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.438  -1.134  -0.278  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.408   0.060   0.359  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.699   1.019   0.095  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.401   0.033   1.462  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.802  -0.333   1.078  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.048   0.367   2.718  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.681   0.719   3.212  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.142  -2.753  -1.537  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.066  -3.069  -2.215  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.485  -4.394  -2.385  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.624  -4.801  -3.014  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.468  -3.788  -3.547  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.333  -5.383  -1.868  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.508  -5.088  -1.215  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.940  -3.791  -1.034  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.164  -6.200  -0.787  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.268  -7.234  -1.241  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.110  -6.728  -1.928  0.00  0.00           O+0
HETATM   37  H   UNK     0      -2.519  -0.607  -1.207  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.139  -1.875  -0.045  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.771  -1.186  -0.087  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.293  -0.353   1.873  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.503   2.552   1.676  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.175   3.141   1.791  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.651   1.763   2.764  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.355   2.746  -2.948  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.792   4.800  -1.588  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.739   5.161  -2.964  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.072   5.013  -1.320  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.123   3.055  -4.448  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.269   4.499  -3.946  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.404   3.220  -4.835  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.641   2.584  -0.987  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.638  -1.130  -3.588  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.805  -2.179  -2.856  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.022  -0.704  -3.817  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.255  -0.638  -2.083  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.611  -0.746  -1.153  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.503  -0.189   1.906  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.859  -1.383   0.773  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.145   0.291   0.245  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.818   0.371   3.488  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.889   0.467   2.503  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.627   1.789   3.437  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.473   0.166   4.135  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.664  -2.246  -2.603  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.328  -4.280  -4.013  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.952  -3.213  -4.324  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.847  -3.134  -2.756  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.872  -3.599  -0.513  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.816  -7.899  -1.920  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.936  -7.816  -0.374  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1   40                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   41   42   43                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   10    7    9   44                                             
CONECT    9    8   45   46   47                                             
CONECT   10   13   11    8   12                                             
CONECT   11   10   48   49   50                                             
CONECT   12   10   51                                                       
CONECT   13   14   10   15                                                  
CONECT   14   13                                                            
CONECT   15   16   13                                                       
CONECT   16   18   17   15   52                                             
CONECT   17   16   53   54   55                                             
CONECT   18   26   19   16   56                                             
CONECT   19   18   20                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   24   23                                                  
CONECT   23   22   57   58   59                                             
CONECT   24   22   25   60                                                  
CONECT   25   24   61   62   63                                             
CONECT   26   18   27   33                                                  
CONECT   27   28   26   64                                                  
CONECT   28   27   31   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   65   66   67                                             
CONECT   31   36   32   28                                                  
CONECT   32   33   31   34                                                  
CONECT   33   32   26   68                                                  
CONECT   34   32   35                                                       
CONECT   35   36   34   69   70                                             
CONECT   36   35   31                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  142    0
END

RDKit          3D

70 71  0  0  0  0  0  0  0  0999 V2000
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 11 50  1  0
 12 51  1  0
 24 60  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
  2 40  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₁₀

Average Mass

506.5480 Da

Monoisotopic Mass

506.21520 Da

IUPAC Name

(1R,2S)-2-{[(2R,3S)-2-hydroxy-2-methyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}butanoyl]oxy}-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl (2Z)-2-methylbut-2-enoate

Traditional Name

(1R,2S)-2-{[(2R,3S)-2-hydroxy-2-methyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}butanoyl]oxy}-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propyl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@](C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C1=C([H])C(OC([H])([H])[H])=C2OC([H])([H])OC2=C1[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H34O10/c1-9-14(3)23(27)35-17(6)26(7,30)25(29)34-16(5)21(36-24(28)15(4)10-2)18-11-19(31-8)22-20(12-18)32-13-33-22/h9-12,16-17,21,30H,13H2,1-8H3/b14-9-,15-10-/t16-,17-,21-,26+/m0/s1

InChI Key

GWGKUNRASDCVQT-JESYTELNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Thapsia garganica	JEOL database	Liu, H., et al, Phytochemistry 67, 2651 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Tricarboxylic acid or derivatives
Anisole
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Enoate ester
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Acetal
Oxacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.97	ALOGPS
logP	4.88	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	126.82 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	129.17 m³·mol⁻¹	ChemAxon
Polarizability	52.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13088228

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15946379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, H., et al. (2006). Liu, H., et al, Phytochemistry 67, 2651 (2006). Phytochem..

Showing NP-Card for neohelmanthicin A (NP0030148)

MOL for NP0030148 (neohelmanthicin A)

3D MOL for NP0030148 (neohelmanthicin A)

3D SDF for NP0030148 (neohelmanthicin A)

3D-SDF for NP0030148 (neohelmanthicin A)

PDB for NP0030148 (neohelmanthicin A)

3D PDB for NP0030148 (neohelmanthicin A)

SMILES for NP0030148 (neohelmanthicin A)

INCHI for NP0030148 (neohelmanthicin A)

Structure for NP0030148 (neohelmanthicin A)

3D Structure for NP0030148 (neohelmanthicin A)