NP-MRD: Showing NP-Card for Kidjoranin 3-O-β-D-cymaropyranosyl-(1 →4)-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside (NP0331635)

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Record Information

Version

1.0

Created at

2023-05-18 04:04:37 UTC

Updated at

2024-05-13 01:10:58 UTC

NP-MRD ID

NP0331635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kidjoranin 3-O-β-D-cymaropyranosyl-(1 →4)-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305182306042D          

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M  END


  Mrv1652305182306042D          

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M  END
> <DATABASE_ID>
NP0331635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@H]2CC[C@]3(C)C4C[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@]4(O)CC=C3C2)C(C)=O)O[C@H](C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H74O16/c1-28-44(54)35(58-7)24-42(61-28)66-46-30(3)63-43(26-37(46)60-9)67-45-29(2)62-41(25-36(45)59-8)64-34-18-19-47(5)33(23-34)17-20-50(56)38(47)27-39(65-40(53)16-15-32-13-11-10-12-14-32)48(6)49(55,31(4)52)21-22-51(48,50)57/h10-17,28-30,34-39,41-46,54-57H,18-27H2,1-9H3/b16-15+/t28-,29-,30+,34+,35+,36+,37+,38?,39-,41+,42+,43+,44-,45-,46-,47+,48-,49-,50+,51-/m1/s1

> <INCHI_KEY>
QYHZBUGINHXFOL-FTIKASFPSA-N

> <FORMULA>
C51H74O16

> <MOLECULAR_WEIGHT>
943.137

> <EXACT_MASS>
942.497686303

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
102.60275473538486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,10S,11R,14S,15S,16R)-14-acetyl-10,11,14-trihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6S)-5-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
5.011791303666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.941186494479727

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.331715862469366

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5080226034341653

> <JCHEM_POLAR_SURFACE_AREA>
207.35999999999996

> <JCHEM_REFRACTIVITY>
241.39539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,10S,11R,14S,15S,16R)-14-acetyl-10,11,14-trihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6S)-5-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAY-23         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.307  -5.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.081  -4.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.112  -6.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.501  -6.170   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.725  -1.551   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.810  -9.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.803 -10.406   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.294  -9.499   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.771 -10.948   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.255 -11.219   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.764 -12.125   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.240 -13.574   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.233 -14.751   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.749 -14.480   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.742 -15.657   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.258 -15.386   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.219 -17.106   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      22.211 -18.283   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.703 -17.377   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.179 -18.825   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.663 -19.096   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.710 -16.199   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.280 -11.854   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      21.272 -13.031   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      22.788 -12.760   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.785  -8.593   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.729  -8.500   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.206  -9.949   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.198 -11.126   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.675 -12.574   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.668 -13.752   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.145 -15.200   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.629 -15.471   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.636 -14.294   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       7.159 -12.845   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.245  -8.229   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   56                                             
CONECT    3    2    4   11   12                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7   10                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
CONECT   11    3                                                            
CONECT   12    3   13   14   54                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   52                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   50                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   49                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   46                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   43                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   33                                                       
CONECT   43   31   27   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   24   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   20                                                       
CONECT   50   18   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   16   53   54                                             
CONECT   53   52                                                            
CONECT   54   52   12   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55    2   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   67                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   61                                                       
CONECT   67   58                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₇₄O₁₆

Average Mass

943.1370 Da

Monoisotopic Mass

942.49769 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@H]2CC[C@]3(C)C4C[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@]4(O)CC=C3C2)C(C)=O)O[C@H](C)[C@H]1O

InChI Identifier

InChI=1S/C51H74O16/c1-28-44(54)35(58-7)24-42(61-28)66-46-30(3)63-43(26-37(46)60-9)67-45-29(2)62-41(25-36(45)59-8)64-34-18-19-47(5)33(23-34)17-20-50(56)38(47)27-39(65-40(53)16-15-32-13-11-10-12-14-32)48(6)49(55,31(4)52)21-22-51(48,50)57/h10-17,28-30,34-39,41-46,54-57H,18-27H2,1-9H3/b16-15+/t28-,29-,30+,34+,35+,36+,37+,38?,39-,41+,42+,43+,44-,45-,46-,47+,48-,49-,50+,51-/m1/s1

InChI Key

QYHZBUGINHXFOL-FTIKASFPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	1458407846@qq.com	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	1458407846@qq.com	Not Available	Not Available	2024-05-11	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, 600.035880294, C5D5deposition_typeN, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
auriculatum		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

External Links

Not Available

References

General References

Hu B, Zhang CS, Hu YL, Cheng HY, Liu T, Liu Y, Xu TQ, Shu Q, Zhou GX: Two new pregnane glycosides from the root of Cynanchum auriculatum. J Asian Nat Prod Res. 2023 Dec;25(12):1184-1190. doi: 10.1080/10286020.2023.2211550. Epub 2023 May 13. [PubMed:37178131 ]

Showing NP-Card for Kidjoranin 3-O-β-D-cymaropyranosyl-(1 →4)-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside (NP0331635)

MOL for NP0331635 (Kidjoranin 3-O-β-D-cymaropyranosyl-(1 →4)-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D MOL for NP0331635 (Kidjoranin 3-O-β-D-cymaropyranosyl-(1 →4)-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D SDF for NP0331635 (Kidjoranin 3-O-β-D-cymaropyranosyl-(1 →4)-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D-SDF for NP0331635 (Kidjoranin 3-O-β-D-cymaropyranosyl-(1 →4)-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

PDB for NP0331635 (Kidjoranin 3-O-β-D-cymaropyranosyl-(1 →4)-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D PDB for NP0331635 (Kidjoranin 3-O-β-D-cymaropyranosyl-(1 →4)-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

SMILES for NP0331635 (Kidjoranin 3-O-β-D-cymaropyranosyl-(1 →4)-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

INCHI for NP0331635 (Kidjoranin 3-O-β-D-cymaropyranosyl-(1 →4)-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

Structure for NP0331635 (Kidjoranin 3-O-β-D-cymaropyranosyl-(1 →4)-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D Structure for NP0331635 (Kidjoranin 3-O-β-D-cymaropyranosyl-(1 →4)-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)