NP-MRD: Showing NP-Card for Rugosanine B (NP0070389)

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Record Information

Version

1.0

Created at

2022-04-28 15:45:45 UTC

Updated at

2022-04-28 15:45:45 UTC

NP-MRD ID

NP0070389

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rugosanine B

Description

(2R)-1-[(3R,7S,10R,13Z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]Nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propan-1-one belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Rugosanine B is found in Zizyphus rugosa . Based on a literature review very few articles have been published on (2R)-1-[(3R,7S,10R,13Z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]Nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propan-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217452D          

 46 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282217452D          

 46 51  0  0  1  0            999 V2000
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   -9.7184   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4635   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6565    0.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4016    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9536    1.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4213   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8692   -2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623   -2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2282   -2.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4832   -3.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129   -1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924   -1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568   -1.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -1.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   -0.1619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8469    0.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920    1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539    0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    2.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3568    1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9220    2.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7251    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2903    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0524    3.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2494    3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6842    3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 32 39  2  0  0  0  0
  1 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070389

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C=C(O[C@@H]3CCN([C@@H]3C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N\C=C/2)C(=O)[C@@H](CC2=CNC3=CC=CC=C23)N(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H39N5O5/c1-40(2)30(21-25-22-38-28-12-8-7-11-27(25)28)36(44)41-18-16-32-33(41)35(43)39-29(19-23-9-5-4-6-10-23)34(42)37-17-15-24-20-26(46-32)13-14-31(24)45-3/h4-15,17,20,22,29-30,32-33,38H,16,18-19,21H2,1-3H3,(H,37,42)(H,39,43)/b17-15-/t29-,30-,32-,33+/m1/s1

> <INCHI_KEY>
QZOCUGBTNMSOOJ-CHQZJTPKSA-N

> <FORMULA>
C36H39N5O5

> <MOLECULAR_WEIGHT>
621.738

> <EXACT_MASS>
621.295119376

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.64127449989418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,7S,10R,13Z)-10-benzyl-6-[(2R)-2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(19),13,15,17-tetraene-8,11-dione

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.428043071333333

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.146283041582361

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.101448963210274

> <JCHEM_PKA_STRONGEST_BASIC>
7.502923319794938

> <JCHEM_POLAR_SURFACE_AREA>
116.0

> <JCHEM_REFRACTIVITY>
175.33759999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,7S,10R,13Z)-10-benzyl-6-[(2R)-2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(19),13,15,17-tetraene-8,11-dione

> <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     -14.177   1.813   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -12.996   0.611   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -11.464   0.450   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.434   1.594   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -11.144  -1.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.478  -1.827   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -13.067  -3.405   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -14.574  -3.725   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.604  -2.581   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.111  -2.901   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.141  -1.757   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.665  -0.292   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -16.159   0.028   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -15.683   1.493   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -16.713   2.637   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -17.586  -4.366   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.556  -5.510   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -15.050  -5.190   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -19.093  -4.686   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -19.569  -6.151   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.157  -3.333   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.626  -3.494   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -9.999  -2.087   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -8.493  -1.767   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.463  -2.911   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.017  -0.302   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -9.048   0.842   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -8.572   2.307   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.554   0.522   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.511   0.018   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.035   1.483   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.570   1.958   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.570   3.498   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -6.035   3.974   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -6.940   2.728   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.237   4.268   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.903   3.498   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.903   1.958   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.237   1.188   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.733   3.287   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.788   4.409   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.287   4.056   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -17.342   5.178   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -16.898   6.653   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -15.399   7.006   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.344   5.884   0.000  0.00  0.00           C+0
CONECT    1    2   14   40                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   23                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    1   15                                                  
CONECT   15   14                                                            
CONECT   16   10   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17    8                                                       
CONECT   19   16   20                                                       
CONECT   20   19                                                            
CONECT   21    6   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    5   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   32                                                       
CONECT   40    1   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₉N₅O₅

Average Mass

621.7380 Da

Monoisotopic Mass

621.29512 Da

IUPAC Name

(3R,7S,10R,13Z)-10-benzyl-6-[(2R)-2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(19),13,15,17-tetraene-8,11-dione

Traditional Name

(3R,7S,10R,13Z)-10-benzyl-6-[(2R)-2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(19),13,15,17-tetraene-8,11-dione

CAS Registry Number

Not Available

SMILES

COC1=C2C=C(O[C@@H]3CCN([C@@H]3C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N\C=C/2)C(=O)[C@@H](CC2=CNC3=CC=CC=C23)N(C)C)C=C1

InChI Identifier

InChI=1S/C36H39N5O5/c1-40(2)30(21-25-22-38-28-12-8-7-11-27(25)28)36(44)41-18-16-32-33(41)35(43)39-29(19-23-9-5-4-6-10-23)34(42)37-17-15-24-20-26(46-32)13-14-31(24)45-3/h4-15,17,20,22,29-30,32-33,38H,16,18-19,21H2,1-3H3,(H,37,42)(H,39,43)/b17-15-/t29-,30-,32-,33+/m1/s1

InChI Key

QZOCUGBTNMSOOJ-CHQZJTPKSA-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
Zizyphus rugosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Triptan
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
N-acylpyrrolidine
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	4.01	ALOGPS
logP	3.43	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.1	ChemAxon
pKa (Strongest Basic)	7.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	175.34 m³·mol⁻¹	ChemAxon
Polarizability	66.64 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163004961

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Rugosanine B (NP0070389)

MOL for NP0070389 (Rugosanine B)

3D MOL for NP0070389 (Rugosanine B)

3D SDF for NP0070389 (Rugosanine B)

3D-SDF for NP0070389 (Rugosanine B)

PDB for NP0070389 (Rugosanine B)

3D PDB for NP0070389 (Rugosanine B)

SMILES for NP0070389 (Rugosanine B)

INCHI for NP0070389 (Rugosanine B)

Structure for NP0070389 (Rugosanine B)

3D Structure for NP0070389 (Rugosanine B)