NP-MRD: Showing NP-Card for Capparispine glucoside (NP0084495)

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Record Information

Version

2.0

Created at

2022-04-29 05:13:16 UTC

Updated at

2022-04-29 05:13:16 UTC

NP-MRD ID

NP0084495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Capparispine glucoside

Description

Capparispine glucoside is found in Capparis spinosa .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207132D          

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M  END

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M  END


  Mrv1652304292207132D          

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    7.1858   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7899   -1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516   -0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207    0.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960    0.5071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2652    1.2106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6590    1.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    1.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0096    1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    0.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2218    0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -0.2392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0835   -0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -1.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -0.2178    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 33 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C3C=C2OC2=CC=C(C=C2)\C=C/C(=O)NCCCNCCCCNC(=O)\C=C/3)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H39N3O9/c35-19-25-28(38)29(39)30(40)31(43-25)42-23-11-6-21-8-13-27(37)33-16-2-1-14-32-15-3-17-34-26(36)12-7-20-4-9-22(10-5-20)41-24(23)18-21/h4-13,18,25,28-32,35,38-40H,1-3,14-17,19H2,(H,33,37)(H,34,36)/b12-7-,13-8-/t25-,28-,29+,30-,31-/m1/s1

> <INCHI_KEY>
BQPFMVNRRRNPNG-APWUQKBXSA-N

> <FORMULA>
C31H39N3O9

> <MOLECULAR_WEIGHT>
597.665

> <EXACT_MASS>
597.268629848

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.91511695602786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,22E)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxa-11,16,20-triazatricyclo[22.2.2.1^{3,7}]nonacosa-1(26),3(29),4,6,8,22,24,27-octaene-10,21-dione

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.16240116666666676

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.193288579501239

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.203379807361646

> <JCHEM_PKA_STRONGEST_BASIC>
10.177163141365824

> <JCHEM_POLAR_SURFACE_AREA>
178.83999999999997

> <JCHEM_REFRACTIVITY>
158.99650000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,22E)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxa-11,16,20-triazatricyclo[22.2.2.1^{3,7}]nonacosa-1(26),3(29),4,6,8,22,24,27-octaene-10,21-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      23.009   3.813   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      22.114   2.560   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      23.238   1.438   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      23.967   0.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.264  -1.534   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.114  -3.112   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      23.536  -4.590   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      22.589  -5.846   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.340  -6.807   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.894  -7.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.349  -7.594   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      16.806  -7.380   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      15.370  -6.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.141  -5.813   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.263  -4.514   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.590  -8.102   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      20.691   3.259   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.134   3.569   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.527   3.570   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.282   4.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.818   3.979   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.227   2.036   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.780   1.488   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.522   2.420   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.425   1.219   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.683  -0.237   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.413  -1.643   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.674  -3.037   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.111  -3.008   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.323  -1.673   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.110  -0.327   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.305   0.986   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.766   0.947   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.962   2.260   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.697   3.613   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.422   2.220   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.618   3.533   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.687   0.867   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.147   0.827   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.491  -0.446   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.756  -1.800   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.560  -3.113   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.031  -0.407   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   28                                                       
CONECT   16   13                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   24                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   21   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   15   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   43                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   33                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₉N₃O₉

Average Mass

597.6650 Da

Monoisotopic Mass

597.26863 Da

IUPAC Name

(8E,22E)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxa-11,16,20-triazatricyclo[22.2.2.1^{3,7}]nonacosa-1(26),3(29),4,6,8,22,24,27-octaene-10,21-dione

Traditional Name

(8E,22E)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxa-11,16,20-triazatricyclo[22.2.2.1^{3,7}]nonacosa-1(26),3(29),4,6,8,22,24,27-octaene-10,21-dione

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C3C=C2OC2=CC=C(C=C2)\C=C/C(=O)NCCCNCCCCNC(=O)\C=C/3)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C31H39N3O9/c35-19-25-28(38)29(39)30(40)31(43-25)42-23-11-6-21-8-13-27(37)33-16-2-1-14-32-15-3-17-34-26(36)12-7-20-4-9-22(10-5-20)41-24(23)18-21/h4-13,18,25,28-32,35,38-40H,1-3,14-17,19H2,(H,33,37)(H,34,36)/b12-7-,13-8-/t25-,28-,29+,30-,31-/m1/s1

InChI Key

BQPFMVNRRRNPNG-APWUQKBXSA-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
Capparis spinosa	Plant	KNApSAcK

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	1.25	ALOGPS
logP	0.16	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	10.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	159 m³·mol⁻¹	ChemAxon
Polarizability	62.92 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Not Available

Showing NP-Card for Capparispine glucoside (NP0084495)

MOL for NP0084495 (Capparispine glucoside)

3D MOL for NP0084495 (Capparispine glucoside)

3D SDF for NP0084495 (Capparispine glucoside)

3D-SDF for NP0084495 (Capparispine glucoside)

PDB for NP0084495 (Capparispine glucoside)

3D PDB for NP0084495 (Capparispine glucoside)

SMILES for NP0084495 (Capparispine glucoside)

INCHI for NP0084495 (Capparispine glucoside)

Structure for NP0084495 (Capparispine glucoside)

3D Structure for NP0084495 (Capparispine glucoside)