NP-MRD: Showing NP-Card for Pennigritrem (NP0066227)

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Record Information

Version

2.0

Created at

2022-04-28 10:23:42 UTC

Updated at

2022-04-28 10:23:43 UTC

NP-MRD ID

NP0066227

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pennigritrem

Description

Pennigritrem belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Pennigritrem is found in Penicillium janczewskii and Penicillium nigricans IMI 228669. Based on a literature review very few articles have been published on Pennigritrem.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212232D          

 45 55  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282212232D          

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   14.9647   -2.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7841   -2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6383   -1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1141   -4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3475   -4.0307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5899   -4.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8233   -4.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4968   -3.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8017   -2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2571   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782   -1.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4696   -2.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6735   -3.2415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0832   -3.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2889   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850   -2.7953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6754   -2.2190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4714   -1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6772   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0868   -1.7728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2907   -2.5722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7004   -3.1485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9061   -2.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7022   -2.1259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2926   -1.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028   -2.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067   -3.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779   -2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947   -3.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2657   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9461   -3.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5955   -1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9652   -5.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2355   -5.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8275   -3.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5014   -0.6673    0.0000 Cl  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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 11  1  0  0  0  0
  8 12  1  1  0  0  0
 13 12  1  6  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 28 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  1  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 30 38  1  6  0  0  0
 29 38  1  6  0  0  0
 25 39  1  1  0  0  0
 24 40  1  6  0  0  0
 20 41  1  6  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
  7 44  1  6  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0066227

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)O[C@@H]2[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@]5(C)[C@@H](CC[C@@]34O)[C@@H]3OC(C)(C)[C@H]4C[C@@H]6C(=C)CC7=C(Cl)C=C8NC5=C3C8=C7[C@]46O)O[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C37H44ClNO6/c1-15-12-16-19(38)14-20-23-24-26(43-31(2,3)21-13-18(15)36(21,41)25(16)23)17-8-11-35(40)33(6,34(17,7)28(24)39-20)10-9-22-37(35)30(45-37)27-29(42-22)32(4,5)44-27/h14,17-18,21-22,26-27,29-30,39-41H,1,8-13H2,2-7H3/t17-,18+,21+,22-,26-,27-,29-,30+,33+,34+,35-,36+,37-/m0/s1

> <INCHI_KEY>
HYLKKEXCEIKCIN-XKRGAXACSA-N

> <FORMULA>
C37H44ClNO6

> <MOLECULAR_WEIGHT>
634.21

> <EXACT_MASS>
633.2857158

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
70.97812967324158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6S,8R,9S,12S,14S,17R,18S,27R,29S,30R)-23-chloro-11,11,17,18,35,35-hexamethyl-26-methylidene-7,10,13,34-tetraoxa-20-azaundecacyclo[27.4.2.0^{2,18}.0^{5,17}.0^{6,8}.0^{6,14}.0^{9,12}.0^{19,33}.0^{21,32}.0^{24,31}.0^{27,30}]pentatriaconta-19(33),21,23,31-tetraene-5,30-diol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
4.514992548000002

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.687221940105445

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.012201046795312

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4298144888886695

> <JCHEM_POLAR_SURFACE_AREA>
96.47000000000001

> <JCHEM_REFRACTIVITY>
167.34070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6S,8R,9S,12S,14S,17R,18S,27R,29S,30R)-23-chloro-11,11,17,18,35,35-hexamethyl-26-methylidene-7,10,13,34-tetraoxa-20-azaundecacyclo[27.4.2.0^{2,18}.0^{5,17}.0^{6,8}.0^{6,14}.0^{9,12}.0^{19,33}.0^{21,32}.0^{24,31}.0^{27,30}]pentatriaconta-19(33),21,23,31-tetraene-5,30-diol

> <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  C   UNK     0      26.084  -3.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.861  -2.200   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.430  -1.631   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.222  -2.586   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.444  -4.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.875  -4.679   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.485  -6.093   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.014  -6.272   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.934  -5.038   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.464  -5.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.325  -3.623   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.346  -8.093   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.915  -7.524   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.501  -8.133   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.070  -7.564   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      21.461  -6.150   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.030  -4.719   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.013  -3.562   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      21.799  -2.238   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      19.543  -4.559   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.924  -6.051   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.822  -7.127   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.339  -6.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.959  -5.218   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.061  -4.142   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.680  -2.650   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.197  -2.233   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.095  -3.309   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.476  -4.801   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.374  -5.877   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.891  -5.461   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.511  -3.968   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.613  -2.893   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.019  -4.349   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.399  -5.841   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.300  -2.987   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.479  -4.371   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.857  -6.294   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.163  -3.066   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.699  -6.736   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.778  -3.037   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.202  -9.505   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.840  -9.524   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      23.945  -6.115   0.000  0.00  0.00           O+0
HETATM   45 Cl   UNK     0      27.069  -1.246   0.000  0.00  0.00          Cl+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   13   44                                             
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    1                                                       
CONECT   12    8   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15   42   43                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16    5   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18    4                                                       
CONECT   20   18   21   25   41                                             
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29   40                                             
CONECT   25   24   20   26   39                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   24   30   38                                             
CONECT   30   29   31   38                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35   36   37                                             
CONECT   35   34   31                                                       
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   30   29                                                       
CONECT   39   25                                                            
CONECT   40   24                                                            
CONECT   41   20                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44    7                                                            
CONECT   45    2                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₄ClNO₆

Average Mass

634.2100 Da

Monoisotopic Mass

633.28572 Da

IUPAC Name

(1S,2R,5S,6S,8R,9S,12S,14S,17R,18S,27R,29S,30R)-23-chloro-11,11,17,18,35,35-hexamethyl-26-methylidene-7,10,13,34-tetraoxa-20-azaundecacyclo[27.4.2.0^{2,18}.0^{5,17}.0^{6,8}.0^{6,14}.0^{9,12}.0^{19,33}.0^{21,32}.0^{24,31}.0^{27,30}]pentatriaconta-19(33),21,23,31-tetraene-5,30-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)O[C@@H]2[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@]5(C)[C@@H](CC[C@@]34O)[C@@H]3OC(C)(C)[C@H]4C[C@@H]6C(=C)CC7=C(Cl)C=C8NC5=C3C8=C7[C@]46O)O[C@H]12

InChI Identifier

InChI=1S/C37H44ClNO6/c1-15-12-16-19(38)14-20-23-24-26(43-31(2,3)21-13-18(15)36(21,41)25(16)23)17-8-11-35(40)33(6,34(17,7)28(24)39-20)10-9-22-37(35)30(45-37)27-29(42-22)32(4,5)44-27/h14,17-18,21-22,26-27,29-30,39-41H,1,8-13H2,2-7H3/t17-,18+,21+,22-,26-,27-,29-,30+,33+,34+,35-,36+,37-/m0/s1

InChI Key

HYLKKEXCEIKCIN-XKRGAXACSA-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
Penicillium janczewskii	LOTUS Database	35616633
Penicillium nigricans IMI 228669	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Tetralin
3-alkylindole
Indole
Indole or derivatives
1,4-dioxepane
Dioxepane
Benzenoid
Aryl chloride
Aryl halide
Monosaccharide
Pyran
Oxane
Heteroaromatic compound
Tertiary alcohol
Cyclic alcohol
Pyrrole
Oxetane
Cyclobutanol
Oxacycle
Azacycle
Dialkyl ether
Oxirane
Ether
Organohalogen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Organooxygen compound
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	5.61	ALOGPS
logP	4.51	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	13.01	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.47 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	167.34 m³·mol⁻¹	ChemAxon
Polarizability	70.98 Å³	ChemAxon
Number of Rings	11	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

C00023575

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

92042753

PDB ID

Not Available

ChEBI ID

138884

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pennigritrem (NP0066227)

MOL for NP0066227 (Pennigritrem)

3D MOL for NP0066227 (Pennigritrem)

3D SDF for NP0066227 (Pennigritrem)

3D-SDF for NP0066227 (Pennigritrem)

PDB for NP0066227 (Pennigritrem)

3D PDB for NP0066227 (Pennigritrem)

SMILES for NP0066227 (Pennigritrem)

INCHI for NP0066227 (Pennigritrem)

Structure for NP0066227 (Pennigritrem)

3D Structure for NP0066227 (Pennigritrem)