NP-MRD: Showing NP-Card for Solalyratam A (NP0332124)

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Record Information

Version

1.0

Created at

2023-11-21 12:01:02 UTC

Updated at

2024-05-05 00:33:30 UTC

NP-MRD ID

NP0332124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Solalyratam A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11212312012D          

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M  CHG  1  63   1
M  END


  Mrv2104 11212312012D          

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M  CHG  1  63   1
M  END
> <DATABASE_ID>
NP0332124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@H](O)C3=C([C@@H](C)C(=O)OC4=[N+]3C[C@@H](C)C4)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H70NO19/c1-17-11-26-46(13-17)29-27(18(2)40(58)63-26)45(4)10-8-22-21(28(45)32(29)52)6-5-19-12-20(7-9-44(19,22)3)59-41-36(56)34(54)38(25(16-49)62-41)64-43-37(57)39(31(51)24(15-48)61-43)65-42-35(55)33(53)30(50)23(14-47)60-42/h17-25,28,30-39,41-43,47-57H,5-16H2,1-4H3/q+1/t17-,18+,19-,20-,21+,22-,23+,24+,25+,28+,30+,31+,32-,33?,34+,35+,36+,37+,38-,39-,41+,42-,43-,44-,45+/m0/s1

> <INCHI_KEY>
ZYMIXSZLQPCMIV-MXHVIDMNSA-N

> <FORMULA>
C45H70NO19

> <MOLECULAR_WEIGHT>
929.042

> <EXACT_MASS>
928.453655458

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
99.31430210973747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7S,10S,11S,14S,16R,21S,25S)-7-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-25-hydroxy-10,14,16,21-tetramethyl-17-oxo-18-oxa-23lambda5-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{19,23}]pentacosa-15(24),19(23)-dien-23-ylium

> <JCHEM_LOGP>
-5.941939103805077

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.177774908199495

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75031874292481

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575275082

> <JCHEM_POLAR_SURFACE_AREA>
307.21999999999997

> <JCHEM_REFRACTIVITY>
231.5352000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,10S,11S,14S,16R,21S,25S)-7-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-25-hydroxy-10,14,16,21-tetramethyl-17-oxo-18-oxa-23lambda5-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{19,23}]pentacosa-15(24),19(23)-dien-23-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-NOV-23         0                                  
HETATM    1  O   UNK     0       4.813   7.250   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.184   5.756   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.692   5.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.629   6.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.386   4.068   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.916   3.890   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.456   5.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.072   4.908   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.531   4.417   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.835   2.907   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      12.139   1.397   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      10.679   1.889   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       9.524   0.871   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      10.983   0.379   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.443  -0.113   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.598   0.906   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      14.754   1.924   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      13.294   2.415   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.990   3.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.450   3.433   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.909   2.942   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.213   1.432   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.673   0.940   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.976  -0.569   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.436  -1.061   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.740  -2.571   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.199  -3.062   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      21.503  -4.572   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.584  -3.589   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.888  -5.099   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      17.733  -6.117   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.037  -7.626   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.881  -8.644   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.422  -8.153   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.266  -9.171   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.118  -6.643   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.658  -6.151   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.355  -4.642   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.273  -5.625   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      17.185 -10.154   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.030 -11.172   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.334 -12.682   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.178 -13.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.719 -13.208   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.563 -14.226   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.415 -11.699   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.955 -11.207   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.651  -9.697   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.570 -10.681   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.482 -15.210   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      17.793 -13.174   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      19.496  -8.118   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      17.125  -3.097   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      15.969  -4.115   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      16.821  -1.587   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      15.362  -1.096   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      15.058   0.414   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.220   2.380   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      10.375   3.398   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0       7.878   1.625   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       7.701   0.095   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.745   2.668   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0       5.250   2.296   0.000  0.00  0.00           N+1
HETATM   64  C   UNK     0       4.737   0.844   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.197   0.884   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.260  -0.338   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.759   2.360   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.028   3.233   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       3.999   4.773   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   69                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   62                                                  
CONECT    6    5    7    8   58                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   18                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   58                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   57                                             
CONECT   17   16                                                            
CONECT   18   16   10   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   57                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   55                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   53                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   52                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   31                                                       
CONECT   40   33   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43   51                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   41                                                       
CONECT   50   43                                                            
CONECT   51   42                                                            
CONECT   52   32                                                            
CONECT   53   29   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   24   56                                                  
CONECT   56   55                                                            
CONECT   57   22   16                                                       
CONECT   58    6   12   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62    5   60   63                                                  
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   63   67   69                                                  
CONECT   69   68    2                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₀NO₁₉

Average Mass

929.0420 Da

Monoisotopic Mass

928.45366 Da

IUPAC Name

(1S,2R,5S,7S,10S,11S,14S,16R,21S,25S)-7-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-25-hydroxy-10,14,16,21-tetramethyl-17-oxo-18-oxa-23lambda5-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{19,23}]pentacosa-15(24),19(23)-dien-23-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@H](O)C3=C([C@@H](C)C(=O)OC4=[N+]3C[C@@H](C)C4)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](CC[C@]12C)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C45H70NO19/c1-17-11-26-46(13-17)29-27(18(2)40(58)63-26)45(4)10-8-22-21(28(45)32(29)52)6-5-19-12-20(7-9-44(19,22)3)59-41-36(56)34(54)38(25(16-49)62-41)64-43-37(57)39(31(51)24(15-48)61-43)65-42-35(55)33(53)30(50)23(14-47)60-42/h17-25,28,30-39,41-43,47-57H,5-16H2,1-4H3/q+1/t17-,18+,19-,20-,21+,22-,23+,24+,25+,28+,30+,31+,32-,33?,34+,35+,36+,37+,38-,39-,41+,42-,43-,44-,45+/m0/s1

InChI Key

ZYMIXSZLQPCMIV-MXHVIDMNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.133088302, C5D5deposition_typeN, simulated)	wuhonghua2011@tjutcm.edu.cn	Tianjin University of Traditional Chinese Medicine	Hong-Hua Wu	2024-05-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
lyratum		Not Available

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	-5.9	ChemAxon
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	307.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	231.54 m³·mol⁻¹	ChemAxon
Polarizability	99.31 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

Lai JX, Zhao Y, Gao WK, Zhang LH, Yu HY, Yang WZ, Wu HH: Steroidal Saponins from Solanum lyratum Thunb. Chem Biodivers. 2023 Dec;20(12):e202301381. doi: 10.1002/cbdv.202301381. Epub 2023 Nov 23. [PubMed:37968243 ]

Showing NP-Card for Solalyratam A (NP0332124)

MOL for NP0332124 (Solalyratam A)

3D MOL for NP0332124 (Solalyratam A)

3D SDF for NP0332124 (Solalyratam A)

3D-SDF for NP0332124 (Solalyratam A)

PDB for NP0332124 (Solalyratam A)

3D PDB for NP0332124 (Solalyratam A)

SMILES for NP0332124 (Solalyratam A)

INCHI for NP0332124 (Solalyratam A)

Structure for NP0332124 (Solalyratam A)

3D Structure for NP0332124 (Solalyratam A)