NP-MRD: Showing NP-Card for (-)-Ancorinoside D (NP0076164)

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Record Information

Version

2.0

Created at

2022-04-28 21:19:34 UTC

Updated at

2022-04-28 21:19:34 UTC

NP-MRD ID

NP0076164

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Ancorinoside D

Description

(-)-Ancorinoside D is found in Penares sollasi.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223192D          

 61 63  0  0  1  0            999 V2000
  -16.4328    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -17.1473    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.1473    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.5762    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -19.2907    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  6  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 15 18  1  6  0  0  0
 14 19  1  6  0  0  0
 13 20  1  6  0  0  0
 20 21  1  0  0  0  0
  4 22  1  1  0  0  0
  3 23  1  6  0  0  0
  2 24  1  1  0  0  0
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 52 60  1  0  0  0  0
 48 61  1  0  0  0  0
M  END

     RDKit          3D

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 37112  1  0
M  END


  Mrv1652304282223192D          

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M  END
> <DATABASE_ID>
NP0076164

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1[C@H](CC(O)=O)C(=O)\C(=C(/O)CCCCCCCCCCC\C=C/CCCCCCCCCCO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H71NO17/c1-44-27(25-30(47)48)32(49)31(40(44)55)28(46)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-58-42-37(54)35(52)38(39(61-42)41(56)57)60-43-36(53)34(51)33(50)29(26-45)59-43/h2,4,27,29,33-39,42-43,45-46,50-54H,3,5-26H2,1H3,(H,47,48)(H,56,57)/b4-2-,31-28+/t27-,29-,33+,34+,35-,36-,37-,38+,39+,42-,43+/m1/s1

> <INCHI_KEY>
PCXXTTQRAIOBEI-AHFGEMRMSA-N

> <FORMULA>
C43H71NO17

> <MOLECULAR_WEIGHT>
874.031

> <EXACT_MASS>
873.47219983

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
96.91638678439723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(11Z)-24-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-24-hydroxytetracos-11-en-1-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.038901015333336

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.118781728139272

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.340863280252496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.69336399445967

> <JCHEM_POLAR_SURFACE_AREA>
290.51

> <JCHEM_REFRACTIVITY>
219.18370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(11Z)-24-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-24-hydroxytetracos-11-en-1-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <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  O   UNK     0     -30.675   8.470   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -30.675   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -32.008   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -33.342   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -33.342   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -32.008   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -32.008  10.780   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -33.342  11.550   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -30.675  11.550   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0     -34.676   9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -36.009   8.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -36.009   6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -37.343   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -38.677   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -38.677   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -37.343   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -37.343  10.780   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -40.010   9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -40.010   6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -37.343   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -38.677   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -34.676   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -32.008   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -29.341   6.160   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -29.341   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -28.007   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -28.007   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -26.674   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -26.674   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.840  -5.398   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.985  -4.368   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      -2.334  -5.078   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -1.564  -6.412   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.594  -7.556   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.274  -9.063   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.032  -6.573   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.594  -7.980   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.126  -8.141   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.311  -9.226   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.707  -3.671   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   14                                                            
CONECT   20   13   21                                                       
CONECT   21   20                                                            
CONECT   22    4                                                            
CONECT   23    3                                                            
CONECT   24    2   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   61                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   60                                                  
CONECT   53   52   54   56                                                  
CONECT   54   53   49   55                                                  
CONECT   55   54                                                            
CONECT   56   53   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   52                                                            
CONECT   61   48                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₇₁NO₁₇

Average Mass

874.0310 Da

Monoisotopic Mass

873.47220 Da

IUPAC Name

(2S,3S,4R,5R,6R)-6-{[(11Z)-24-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-24-hydroxytetracos-11-en-1-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1[C@H](CC(O)=O)C(=O)\C(=C(/O)CCCCCCCCCCC\C=C/CCCCCCCCCCO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C(O)=O)C1=O

InChI Identifier

InChI=1S/C43H71NO17/c1-44-27(25-30(47)48)32(49)31(40(44)55)28(46)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-58-42-37(54)35(52)38(39(61-42)41(56)57)60-43-36(53)34(51)33(50)29(26-45)59-43/h2,4,27,29,33-39,42-43,45-46,50-54H,3,5-26H2,1H3,(H,47,48)(H,56,57)/b4-2-,31-28+/t27-,29-,33+,34+,35-,36-,37-,38+,39+,42-,43+/m1/s1

InChI Key

PCXXTTQRAIOBEI-AHFGEMRMSA-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
Penares sollasi	-	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	3.86	ALOGPS
logP	4.04	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	290.51 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	219.18 m³·mol⁻¹	ChemAxon
Polarizability	96.92 Å³	ChemAxon
Number of Rings	3	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 (-)-Ancorinoside D (NP0076164)

MOL for NP0076164 ((-)-Ancorinoside D)

3D MOL for NP0076164 ((-)-Ancorinoside D)

3D SDF for NP0076164 ((-)-Ancorinoside D)

3D-SDF for NP0076164 ((-)-Ancorinoside D)

PDB for NP0076164 ((-)-Ancorinoside D)

3D PDB for NP0076164 ((-)-Ancorinoside D)

SMILES for NP0076164 ((-)-Ancorinoside D)

INCHI for NP0076164 ((-)-Ancorinoside D)

Structure for NP0076164 ((-)-Ancorinoside D)

3D Structure for NP0076164 ((-)-Ancorinoside D)