NP-MRD: Showing NP-Card for Leptine II (NP0084173)

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Record Information

Version

2.0

Created at

2022-04-29 04:59:07 UTC

Updated at

2022-04-29 04:59:07 UTC

NP-MRD ID

NP0084173

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leptine II

Description

Leptine II is found in Solanum chacoense.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206592D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292206592D          

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M  END
> <DATABASE_ID>
NP0084173

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(O)C(O)C(O)C2CO)C(O)C1OC1OC(C)C(O)C(O)C1O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H75NO17/c1-19-13-30(60-22(4)51)33-20(2)32-29(48(33)16-19)15-28-25-8-7-23-14-24(9-11-46(23,5)27(25)10-12-47(28,32)6)61-45-41(64-44-38(56)36(54)34(52)21(3)59-44)39(57)40(31(18-50)62-45)63-43-26(17-49)35(53)37(55)42(58)65-43/h7,19-21,24-45,49-50,52-58H,8-18H2,1-6H3

> <INCHI_KEY>
DSPIKEJLUKOSTB-UHFFFAOYSA-N

> <FORMULA>
C47H75NO17

> <MOLECULAR_WEIGHT>
926.107

> <EXACT_MASS>
925.503499959

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
101.53523131651497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4-hydroxy-6-(hydroxymethyl)-5-{[4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-18-yl acetate

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-1.1993238271931617

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.224173772607491

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.619683501360026

> <JCHEM_PKA_STRONGEST_BASIC>
11.052192041235324

> <JCHEM_POLAR_SURFACE_AREA>
266.99

> <JCHEM_REFRACTIVITY>
227.02120000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[4-hydroxy-6-(hydroxymethyl)-5-{[4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-18-yl acetate

> <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  C   UNK     0      14.455   3.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.438   1.927   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.928   2.229   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      10.912   1.072   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.372   1.053   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.115   1.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.881   1.022   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.370   1.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.354   0.167   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.848  -1.292   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.358  -1.594   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.374  -0.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.018  -1.836   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.914  -0.418   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.171  -1.307   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.190  -2.847   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.406  -0.387   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.916  -0.689   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.410  -2.147   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.920  -2.449   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.936  -1.292   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.414  -3.908   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.932   0.468   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.876   2.782   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.366   3.084   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.350   1.927   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.844   0.468   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.338  -0.990   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.828  -0.689   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.317  -0.387   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.840   2.229   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.176   1.072   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.687   1.373   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.181   2.832   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.164   3.989   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.658   5.448   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.642   6.605   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.868   6.303   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.168   5.749   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.662   7.208   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.646   8.365   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.136   8.063   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.119   9.220   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.391   8.919   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.613  10.679   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.403  11.836   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.123  10.981   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.617  12.439   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.140   9.824   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.650  10.125   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.666   8.968   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.185   4.592   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.695   4.894   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.691   3.134   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.707   1.977   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.213   0.518   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.229  -0.639   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.740  -0.337   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -4.736  -2.098   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.752  -3.255   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -3.225  -2.399   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.732  -3.858   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.209  -1.242   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.699  -1.544   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -2.703   0.216   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13   14                                             
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    4   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18    2                                                       
CONECT   24    8   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26    9   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   32                                                       
CONECT   31   26   32                                                       
CONECT   32   31   30   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   54                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   41   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   39   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   34   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   56                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₅NO₁₇

Average Mass

926.1070 Da

Monoisotopic Mass

925.50350 Da

IUPAC Name

7-{[4-hydroxy-6-(hydroxymethyl)-5-{[4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-18-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(O)C(O)C(O)C2CO)C(O)C1OC1OC(C)C(O)C(O)C1O)OC(C)=O

InChI Identifier

InChI=1S/C47H75NO17/c1-19-13-30(60-22(4)51)33-20(2)32-29(48(33)16-19)15-28-25-8-7-23-14-24(9-11-46(23,5)27(25)10-12-47(28,32)6)61-45-41(64-44-38(56)36(54)34(52)21(3)59-44)39(57)40(31(18-50)62-45)63-43-26(17-49)35(53)37(55)42(58)65-43/h7,19-21,24-45,49-50,52-58H,8-18H2,1-6H3

InChI Key

DSPIKEJLUKOSTB-UHFFFAOYSA-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
Solanum chacoense	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	0.44	ALOGPS
logP	-1.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	11.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	266.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	227.02 m³·mol⁻¹	ChemAxon
Polarizability	101.54 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Leptine II (NP0084173)

MOL for NP0084173 (Leptine II)

3D MOL for NP0084173 (Leptine II)

3D SDF for NP0084173 (Leptine II)

3D-SDF for NP0084173 (Leptine II)

PDB for NP0084173 (Leptine II)

3D PDB for NP0084173 (Leptine II)

SMILES for NP0084173 (Leptine II)

INCHI for NP0084173 (Leptine II)

Structure for NP0084173 (Leptine II)

3D Structure for NP0084173 (Leptine II)