NP-MRD: Showing NP-Card for Ritterazine I (NP0070372)

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Record Information

Version

1.0

Created at

2022-04-28 15:44:38 UTC

Updated at

2022-04-28 15:44:38 UTC

NP-MRD ID

NP0070372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ritterazine I

Description

(2R,5S,5'S,6'R,8'S,9'R,10'R,11'S,14'S,17'S,18'R,20'S,26'S,27'R,30'S,31'S,32'S,33'S,35'R,37'R,38'R,41'R)-5,8',10',18',37'-pentahydroxy-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0³,²².0⁵,²⁰.0⁶,¹⁷.0⁹,¹⁶.0¹⁰,¹⁴.0²⁶,⁴¹.0²⁷,³⁸.0³⁰,³⁷.0³¹,³⁵]Dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraen-29'-one belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Ritterazine I is found in Ritterella tokioka. Based on a literature review very few articles have been published on (2R,5S,5'S,6'R,8'S,9'R,10'R,11'S,14'S,17'S,18'R,20'S,26'S,27'R,30'S,31'S,32'S,33'S,35'R,37'R,38'R,41'R)-5,8',10',18',37'-pentahydroxy-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0³,²².0⁵,²⁰.0⁶,¹⁷.0⁹,¹⁶.0¹⁰,¹⁴.0²⁶,⁴¹.0²⁷,³⁸.0³⁰,³⁷.0³¹,³⁵]Dotetracontane-33',2''-oxolane]-1',3'(22'),15',23'-tetraen-29'-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217442D          

 66 78  0  0  1  0            999 V2000
    7.5948    4.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7159    4.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4111    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9227    5.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7390    5.3305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
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 17 18  2  0  0  0  0
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 48 65  1  6  0  0  0
 38 66  1  6  0  0  0
M  END

     RDKit          3D

142154  0  0  0  0  0  0  0  0999 V2000
   10.1419   -1.6201   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0513   -0.3907   -0.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8045    0.0030   -0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7904   -0.8548    1.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6334   -0.8376    0.2010 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282217442D          

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> <DATABASE_ID>
NP0070372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@@H]2[C@@H](C[C@@]3(O)[C@@H]4CC[C@@H]5CC6=C(C[C@]5(C)[C@@H]4CC(=O)[C@@]23C)N=C2C[C@H]3C[C@@H](O)[C@H]4[C@@H](C[C@H](O)[C@@]5(C)C4=C[C@@H]4O[C@]7(CC[C@](C)(O)CO7)[C@@H](C)[C@@]54O)[C@@]3(C)CC2=N6)O[C@]11CCC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C54H76N2O10/c1-26-44-39(64-52(26)14-12-45(3,4)66-52)24-51(61)30-11-10-28-16-34-36(22-47(28,6)31(30)19-41(59)50(44,51)9)56-35-17-29-18-38(57)43-32(48(29,7)23-37(35)55-34)20-40(58)49(8)33(43)21-42-54(49,62)27(2)53(65-42)15-13-46(5,60)25-63-53/h21,26-32,38-40,42-44,57-58,60-62H,10-20,22-25H2,1-9H3/t26-,27+,28+,29-,30+,31+,32+,38+,39+,40-,42-,43-,44+,46-,47-,48-,49+,50-,51+,52-,53+,54-/m0/s1

> <INCHI_KEY>
VXYJPRLVLXYUAE-MWGQXREESA-N

> <FORMULA>
C54H76N2O10

> <MOLECULAR_WEIGHT>
913.206

> <EXACT_MASS>
912.549996655

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
102.92407110815643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,5'S,6'R,8'S,9'R,10'R,11'S,14'S,17'S,18'R,20'S,26'S,27'R,30'S,31'S,32'S,33'S,35'R,37'R,38'R,41'R)-5,8',10',18',37'-pentahydroxy-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-33',2''-oxolane]-1'(24'),2',15',22'-tetraen-29'-one

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.4957358903333313

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.719500494504203

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.856000463005191

> <JCHEM_PKA_STRONGEST_BASIC>
1.5228362482073963

> <JCHEM_POLAR_SURFACE_AREA>
180.92

> <JCHEM_REFRACTIVITY>
243.64770000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,5'S,6'R,8'S,9'R,10'R,11'S,14'S,17'S,18'R,20'S,26'S,27'R,30'S,31'S,32'S,33'S,35'R,37'R,38'R,41'R)-5,8',10',18',37'-pentahydroxy-5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,41}.0^{27,38}.0^{30,37}.0^{31,35}]dotetracontane-33',2''-oxolane]-1'(24'),2',15',22'-tetraen-29'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      14.177   9.188   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.222   7.980   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.791   6.549   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      15.315   6.326   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      16.270   7.534   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.701   8.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.656  10.173   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.179   9.950   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.748   8.519   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.793   7.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.272   8.296   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.227   9.505   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.658  10.936   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.134  11.159   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.751   9.282   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.320   7.851   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.365   6.642   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.934   5.211   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.841   6.865   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.857   7.949   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.237   9.442   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.936  10.265   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.774   9.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      27.343   8.109   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.158   7.126   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.257   5.589   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      28.528   9.093   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      29.830   8.269   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.449   6.777   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.912   6.678   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.797   9.467   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.356   8.062   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.035   6.487   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      22.335  10.764   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      19.317   7.088   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.836   5.340   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.312   5.563   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.743   6.994   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.698   8.203   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.220   7.217   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.265   6.009   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.834   4.578   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.357   4.355   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.879   3.370   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.741   6.232   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.556   5.249   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.254   6.072   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.635   7.564   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.172   7.663   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.127   8.871   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.651   8.648   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.558  10.302   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.457   9.027   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.334   8.388   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.149   7.404   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.717   5.973   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       1.073   6.303   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.420   6.683   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.836   8.166   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.240   9.268   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.732   8.887   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.332   7.802   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.974   9.203   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       3.235   9.924   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       4.536   9.101   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      10.174   8.425   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   39                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11   35                                             
CONECT   10    9    5                                                       
CONECT   11    9   12   19                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    8                                                       
CONECT   15   12   16   22   34                                             
CONECT   16   15   17   20   33                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11                                                       
CONECT   20   16   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   15                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   27   30                                             
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   31   32                                             
CONECT   29   28   30                                                       
CONECT   30   29   24                                                       
CONECT   31   28                                                            
CONECT   32   28                                                            
CONECT   33   16                                                            
CONECT   34   15                                                            
CONECT   35    9                                                            
CONECT   36    3   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   40   66                                             
CONECT   39   38    2                                                       
CONECT   40   38   41   51                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   37                                                       
CONECT   44   42                                                            
CONECT   45   41   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49   54   65                                             
CONECT   49   48   45   50   53                                             
CONECT   50   49   51   52                                                  
CONECT   51   50   40                                                       
CONECT   52   50                                                            
CONECT   53   49                                                            
CONECT   54   48   55   64                                                  
CONECT   55   54   56   57   61                                             
CONECT   56   55   47                                                       
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   62   63                                             
CONECT   60   59   61                                                       
CONECT   61   60   55                                                       
CONECT   62   59                                                            
CONECT   63   59                                                            
CONECT   64   54                                                            
CONECT   65   48                                                            
CONECT   66   38                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₇₆N₂O₁₀

Average Mass

913.2060 Da

Monoisotopic Mass

912.55000 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@@H]2[C@@H](C[C@@]3(O)[C@@H]4CC[C@@H]5CC6=C(C[C@]5(C)[C@@H]4CC(=O)[C@@]23C)N=C2C[C@H]3C[C@@H](O)[C@H]4[C@@H](C[C@H](O)[C@@]5(C)C4=C[C@@H]4O[C@]7(CC[C@](C)(O)CO7)[C@@H](C)[C@@]54O)[C@@]3(C)CC2=N6)O[C@]11CCC(C)(C)O1

InChI Identifier

InChI=1S/C54H76N2O10/c1-26-44-39(64-52(26)14-12-45(3,4)66-52)24-51(61)30-11-10-28-16-34-36(22-47(28,6)31(30)19-41(59)50(44,51)9)56-35-17-29-18-38(57)43-32(48(29,7)23-37(35)55-34)20-40(58)49(8)33(43)21-42-54(49,62)27(2)53(65-42)15-13-46(5,60)25-63-53/h21,26-32,38-40,42-44,57-58,60-62H,10-20,22-25H2,1-9H3/t26-,27+,28+,29-,30+,31+,32+,38+,39+,40-,42-,43-,44+,46-,47-,48-,49+,50-,51+,52-,53+,54-/m0/s1

InChI Key

VXYJPRLVLXYUAE-MWGQXREESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ritterella tokioka	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

7-hydroxysteroid
17-hydroxysteroid
Oxosteroid
12-oxosteroid
Hydroxysteroid
14-hydroxysteroid
12-hydroxysteroid
Phenazine
Ketal
Pyrazine
Oxane
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.48	ALOGPS
logP	3.5	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	1.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	243.65 m³·mol⁻¹	ChemAxon
Polarizability	102.92 Å³	ChemAxon
Number of Rings	13	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

163073288

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ritterazine I (NP0070372)

MOL for NP0070372 (Ritterazine I)

3D MOL for NP0070372 (Ritterazine I)

3D SDF for NP0070372 (Ritterazine I)

3D-SDF for NP0070372 (Ritterazine I)

PDB for NP0070372 (Ritterazine I)

3D PDB for NP0070372 (Ritterazine I)

SMILES for NP0070372 (Ritterazine I)

INCHI for NP0070372 (Ritterazine I)

Structure for NP0070372 (Ritterazine I)

3D Structure for NP0070372 (Ritterazine I)