NP-MRD: Showing NP-Card for Heterosmilin A (NP0351005)

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Record Information

Version

2.0

Created at

2025-05-10 02:45:23 UTC

Updated at

2025-07-31 01:35:39 UTC

NP-MRD ID

NP0351005

Natural Product DOI

https://doi.org/10.57994/3992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heterosmilin A

Description

Based on a literature review very few articles have been published on Heterosmilin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02202305112D          

 40 44  0  0  1  0            999 V2000
   -2.4564   -4.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   -2.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814   -1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -0.5834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6610   -1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -2.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -2.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -2.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -0.5834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1594    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3344    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    1.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -0.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    1.4084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6992    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    2.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -2.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 26  1  0  0  0  0
 16 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
 35 28  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  6  0  0  0
 10 37  2  0  0  0  0
 37 38  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
  7 40  2  0  0  0  0
  2 40  1  0  0  0  0
M  END


  Mrv2104 02202305112D          

 40 44  0  0  1  0            999 V2000
   -2.4564   -4.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   -2.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814   -1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -0.5834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6610   -1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -2.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -2.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -2.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -0.5834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1594    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3344    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    1.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -0.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    1.4084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6992    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    2.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -2.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 26  1  0  0  0  0
 16 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
 35 28  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  6  0  0  0
 10 37  2  0  0  0  0
 37 38  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
  7 40  2  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1[C@H]2[C@H](C3=CC(O)=C(O)C(O)=C3)[C@](O)(C3=C2C=C(O)C=C3O)C(=O)C=C1\C=C\C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H24O11/c1-40-28(38)23-13(3-2-12-4-15(30)9-16(31)5-12)8-22(36)29(39)25(14-6-20(34)27(37)21(35)7-14)24(23)18-10-17(32)11-19(33)26(18)29/h2-11,23-25,30-35,37,39H,1H3/b3-2+/t23-,24-,25-,29-/m0/s1

> <INCHI_KEY>
UVMLQVMQCXWJMM-MZYRXBFQSA-N

> <FORMULA>
C29H24O11

> <MOLECULAR_WEIGHT>
548.5

> <EXACT_MASS>
548.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
53.78224056899351

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,8R,9R,13R)-10-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-1,3,5-trihydroxy-12-oxo-13-(3,4,5-trihydroxyphenyl)tricyclo[6.4.1.0^{2,7}]trideca-2(7),3,5,10-tetraene-9-carboxylate

> <JCHEM_LOGP>
3.037067834666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.086407849279428

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.584876836831878

> <JCHEM_PKA_STRONGEST_BASIC>
-4.170854417684135

> <JCHEM_POLAR_SURFACE_AREA>
205.20999999999998

> <JCHEM_REFRACTIVITY>
142.73429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,8R,9R,13R)-10-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-1,3,5-trihydroxy-12-oxo-13-(3,4,5-trihydroxyphenyl)tricyclo[6.4.1.0^{2,7}]trideca-2(7),3,5,10-tetraene-9-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-FEB-23         0                                  
HETATM    1  O   UNK     0      -4.585  -7.504   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.402  -5.975   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.635  -5.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.452  -3.523   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.685  -2.600   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.037  -2.916   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.804  -3.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.388  -3.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.189  -1.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.089  -1.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.234  -2.829   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.814  -4.374   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.836  -5.564   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.083  -3.941   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.629  -1.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.164   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.624   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.146  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.686  -0.564   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.456  -1.897   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.456   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.996   0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.686   2.104   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.456   3.437   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.146   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.718  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.718   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.052   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.873   3.677   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.385   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.385  -0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.819  -0.782   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.052  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.629   2.629   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.172   4.170   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.089   2.629   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.652   4.360   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.987  -5.368   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11   17   27                                                  
CONECT   17   16   18   35                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18                                                       
CONECT   27   16   28   34                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27                                                       
CONECT   35   28   17   36   38                                             
CONECT   36   35                                                            
CONECT   37   10   38                                                       
CONECT   38   37   35   39                                                  
CONECT   39   38                                                            
CONECT   40    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

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Synonyms

Not Available

Chemical Formula

C₂₉H₂₄O₁₁

Average Mass

548.5000 Da

Monoisotopic Mass

548.13186 Da

IUPAC Name

methyl (1S,8R,9R,13R)-10-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-1,3,5-trihydroxy-12-oxo-13-(3,4,5-trihydroxyphenyl)tricyclo[6.4.1.0^{2,7}]trideca-2(7),3,5,10-tetraene-9-carboxylate

Traditional Name

methyl (1S,8R,9R,13R)-10-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-1,3,5-trihydroxy-12-oxo-13-(3,4,5-trihydroxyphenyl)tricyclo[6.4.1.0^{2,7}]trideca-2(7),3,5,10-tetraene-9-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1[C@H]2[C@H](C3=CC(O)=C(O)C(O)=C3)[C@](O)(C3=C2C=C(O)C=C3O)C(=O)C=C1\C=C\C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C29H24O11/c1-40-28(38)23-13(3-2-12-4-15(30)9-16(31)5-12)8-22(36)29(39)25(14-6-20(34)27(37)21(35)7-14)24(23)18-10-17(32)11-19(33)26(18)29/h2-11,23-25,30-35,37,39H,1H3/b3-2+/t23-,24-,25-,29-/m0/s1

InChI Key

UVMLQVMQCXWJMM-MZYRXBFQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	Not Available	Southern Medical University	Li-Wen Tian	2025-05-10	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	Not Available	Southern Medical University	Li-Wen Tian	2025-05-10	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	Not Available	Southern Medical University	Li-Wen Tian	2025-05-10	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	Not Available	Southern Medical University	Li-Wen Tian	2025-05-10	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	Not Available	Southern Medical University	Li-Wen Tian	2025-05-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	Not Available	Southern Medical University	Li-Wen Tian	2025-05-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	Not Available	Southern Medical University	Li-Wen Tian	2025-05-10	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Heterosmilax japonica		Not Available

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	3.04	ChemAxon
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	205.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	142.73 m³·mol⁻¹	ChemAxon
Polarizability	53.78 Å³	ChemAxon
Number of Rings	5	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

Not Available

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

Showing NP-Card for Heterosmilin A (NP0351005)

MOL for NP0351005 (Heterosmilin A)

3D MOL for NP0351005 (Heterosmilin A)

3D SDF for NP0351005 (Heterosmilin A)

3D-SDF for NP0351005 (Heterosmilin A)

PDB for NP0351005 (Heterosmilin A)

3D PDB for NP0351005 (Heterosmilin A)

SMILES for NP0351005 (Heterosmilin A)

INCHI for NP0351005 (Heterosmilin A)

Structure for NP0351005 (Heterosmilin A)

3D Structure for NP0351005 (Heterosmilin A)