NP-MRD: Showing NP-Card for rogersonins F (NP0333362)

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Record Information

Version

2.0

Created at

2024-06-04 17:27:53 UTC

Updated at

2024-11-01 01:36:00 UTC

NP-MRD ID

NP0333362

Natural Product DOI

https://doi.org/10.57994/2730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rogersonins F

Description

Rogersonins F belongs to the class of organic compounds known as imidazopyrimidines. These are organic polycyclic compounds containing an imidazole ring fused to a pyrimidine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on rogersonins F.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02162320032D          

 39 43  0  0  1  0            999 V2000
    2.1752   -0.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    0.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    1.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -0.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398    0.7218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4306    0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8986    1.1660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7234    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1536    0.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3971    1.8211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6323    2.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6191    1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9398    2.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054    2.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045   -0.7254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.6055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9795   -0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -0.8926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9368   -1.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2950    1.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    1.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -2.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
  4 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
 29 39  2  0  0  0  0
M  END


  Mrv2104 02162320032D          

 39 43  0  0  1  0            999 V2000
    2.1752   -0.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    0.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    1.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -0.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398    0.7218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4306    0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8986    1.1660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7234    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1536    0.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3971    1.8211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6323    2.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6191    1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9398    2.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054    2.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045   -0.7254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.6055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9795   -0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -0.8926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9368   -1.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2950    1.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    1.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -2.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
  4 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
 29 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1N=CN1C3=C(N=C21)[C@H](C)OC(=O)\C=C\[C@@H](O)CC[C@H](C)OC(=O)C3

> <INCHI_IDENTIFIER>
InChI=1S/C25H31N5O9/c1-12-4-5-14(32)6-7-17(33)38-13(2)19-15(8-18(34)37-12)29-11-27-23-20(24(29)28-19)26-10-30(23)25-22(36-3)21(35)16(9-31)39-25/h6-7,10-14,16,21-22,25,31-32,35H,4-5,8-9H2,1-3H3/b7-6+/t12-,13-,14-,16+,21+,22?,25+/m0/s1

> <INCHI_KEY>
IADJENGYZGSHHG-TXFDMMNOSA-N

> <FORMULA>
C25H31N5O9

> <MOLECULAR_WEIGHT>
545.549

> <EXACT_MASS>
545.212177598

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.27119541184756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5E,7S,10S)-7-hydroxy-19-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,10-dimethyl-3,11-dioxa-15,17,19,21,24-pentaazatetracyclo[12.10.0.0^{15,23}.0^{18,22}]tetracosa-1(14),5,16,18(22),20,23-hexaene-4,12-dione

> <JCHEM_LOGP>
-0.6966241270000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.462365553709287

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.986472835954425

> <JCHEM_PKA_STRONGEST_BASIC>
3.369157206518097

> <JCHEM_POLAR_SURFACE_AREA>
179.76

> <JCHEM_REFRACTIVITY>
133.9622

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5E,7S,10S)-7-hydroxy-19-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,10-dimethyl-3,11-dioxa-15,17,19,21,24-pentaazatetracyclo[12.10.0.0^{15,23}.0^{18,22}]tetracosa-1(14),5,16,18(22),20,23-hexaene-4,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-FEB-23         0                                  
HETATM    1  O   UNK     0       4.060  -0.129   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.343   1.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.795   1.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.965   0.896   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.492   1.095   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.366   2.364   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      10.901   2.241   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.562   0.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.688  -0.418   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      11.625  -1.641   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.077  -1.128   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      13.038   0.411   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      14.261   1.347   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.737   0.908   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.611   2.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.150   2.215   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.953   0.901   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.675   3.399   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.114   4.876   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.222   2.887   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.954   3.761   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.077   5.296   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.153  -0.295   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.035  -1.354   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.682  -0.618   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.230  -1.130   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.695  -1.008   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.948  -2.644   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.496  -3.157   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.326  -2.155   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.874  -2.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.296  -1.666   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.749  -2.179   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.014  -0.152   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.438   0.360   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.720   1.874   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.551   2.876   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.173   2.387   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.213  -4.670   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    5    9   24                                                  
CONECT   24   23   25                                                       
CONECT   25    4   24   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    2                                                       
CONECT   39   29                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₁N₅O₉

Average Mass

545.5490 Da

Monoisotopic Mass

545.21218 Da

IUPAC Name

(2S,5E,7S,10S)-7-hydroxy-19-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,10-dimethyl-3,11-dioxa-15,17,19,21,24-pentaazatetracyclo[12.10.0.0^{15,23}.0^{18,22}]tetracosa-1(14),5,16,18(22),20,23-hexaene-4,12-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C1N=CN1C3=C(N=C21)[C@H](C)OC(=O)\C=C\[C@@H](O)CC[C@H](C)OC(=O)C3

InChI Identifier

InChI=1S/C25H31N5O9/c1-12-4-5-14(32)6-7-17(33)38-13(2)19-15(8-18(34)37-12)29-11-27-23-20(24(29)28-19)26-10-30(23)25-22(36-3)21(35)16(9-31)39-25/h6-7,10-14,16,21-22,25,31-32,35H,4-5,8-9H2,1-3H3/b7-6+/t12-,13-,14-,16+,21+,22?,25+/m0/s1

InChI Key

IADJENGYZGSHHG-TXFDMMNOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	zyqci@163.com	Beijing Institute of Pharmacology & Toxicology	yang	2024-06-04	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
rogersoniana		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as imidazopyrimidines. These are organic polycyclic compounds containing an imidazole ring fused to a pyrimidine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Not Available

Direct Parent

Imidazopyrimidines

Alternative Parents

Substituents

Imidazopyrimidine
Fatty acid ester
Fatty acyl
Pyrimidine
N-substituted imidazole
Monosaccharide
1,6-dihydropyrimidine
Hydropyrimidine
Dicarboxylic acid or derivatives
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Azole
Secondary alcohol
Lactone
Carboxylic acid ester
Formamidine
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Ether
Dialkyl ether
Carboxylic acid derivative
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	-0.7	ChemAxon
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	3.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	179.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.96 m³·mol⁻¹	ChemAxon
Polarizability	56.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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 rogersonins F (NP0333362)

MOL for NP0333362 (rogersonins F)

3D MOL for NP0333362 (rogersonins F)

3D SDF for NP0333362 (rogersonins F)

3D-SDF for NP0333362 (rogersonins F)

PDB for NP0333362 (rogersonins F)

3D PDB for NP0333362 (rogersonins F)

SMILES for NP0333362 (rogersonins F)

INCHI for NP0333362 (rogersonins F)

Structure for NP0333362 (rogersonins F)

3D Structure for NP0333362 (rogersonins F)