NP-MRD: Showing NP-Card for Cryptanoside A (NP0140595)

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Record Information

Version

2.0

Created at

2022-06-29 21:42:16 UTC

Updated at

2022-06-29 21:42:17 UTC

NP-MRD ID

NP0140595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptanoside A

Description

Cryptanoside A belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Cryptanoside A is found in Cryptolepis buchananii. Based on a literature review very few articles have been published on Cryptanoside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223422D          

 40 46  0  0  1  0            999 V2000
   -2.1273   -3.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -2.5719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2197   -2.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5000   -1.6508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9682   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8758   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5318   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5318   -0.1943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2803   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0924   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7515   -3.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 23  1  0  0  0  0
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 22 26  1  0  0  0  0
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 31 32  1  0  0  0  0
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 23 33  1  6  0  0  0
 22 34  1  6  0  0  0
 19 35  1  1  0  0  0
 17 36  1  6  0  0  0
 16 36  1  6  0  0  0
 12 37  1  6  0  0  0
  4 38  1  1  0  0  0
 38 39  1  0  0  0  0
  3 40  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306292223422D          

 40 46  0  0  1  0            999 V2000
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    4.5794   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843   -2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768   -3.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -1.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -3.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  6  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  1  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 12 18  1  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 23 33  1  6  0  0  0
 22 34  1  6  0  0  0
 19 35  1  1  0  0  0
 17 36  1  6  0  0  0
 16 36  1  6  0  0  0
 12 37  1  6  0  0  0
  4 38  1  1  0  0  0
 38 39  1  0  0  0  0
  3 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0140595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](C[C@@H]4O[C@]44[C@@H]3[C@H](O)C(=O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O10/c1-14-23(32)19(36-4)12-22(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)24(33)26(34)28(3)18(6-8-29(28,30)35)15-9-21(31)37-13-15/h9,14,16-20,22-25,32-33,35H,5-8,10-13H2,1-4H3/t14-,16-,17-,18+,19-,20-,22-,23-,24-,25+,27-,28-,29+,30-/m0/s1

> <INCHI_KEY>
HGZQTHMHTBGLMG-TZUBOXRBSA-N

> <FORMULA>
C30H42O10

> <MOLECULAR_WEIGHT>
562.656

> <EXACT_MASS>
562.277797552

> <ALOGPS_LOGP>
0.75

> <ALOGPS_LOGS>
-3.44

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -3.971  -6.249   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.494  -4.801   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.010  -4.530   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.533  -3.081   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.541  -1.904   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.025  -2.175   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.501  -3.624   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.032  -0.998   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.516  -1.269   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.993  -2.717   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.523  -2.988   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.516  -1.811   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.993  -0.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.523  -0.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.985   0.815   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.501   0.544   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.025  -0.905   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.032  -2.082   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.555  -3.531   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.071  -3.802   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.594  -5.250   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.064  -2.624   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.541  -1.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.756  -0.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.031  -1.095   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.603  -2.574   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.548  -3.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.087  -3.740   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.611  -5.188   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.090  -5.616   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.395  -6.134   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.120  -5.269   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.652   0.360   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.736  -4.010   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.562  -4.708   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.017   0.273   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.039  -3.259   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.049  -2.810   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.042  -3.988   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.003  -5.707   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18   37                                             
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18   23   36                                             
CONECT   18   17   12   19                                                  
CONECT   19   18   20   35                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26   34                                             
CONECT   23   22   17   24   33                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   27                                                       
CONECT   33   23                                                            
CONECT   34   22                                                            
CONECT   35   19                                                            
CONECT   36   17   16                                                       
CONECT   37   12                                                            
CONECT   38    4   39                                                       
CONECT   39   38                                                            
CONECT   40    3                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₁₀

Average Mass

562.6560 Da

Monoisotopic Mass

562.27780 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](C[C@@H]4O[C@]44[C@@H]3[C@H](O)C(=O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O

InChI Identifier

InChI=1S/C30H42O10/c1-14-23(32)19(36-4)12-22(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)24(33)26(34)28(3)18(6-8-29(28,30)35)15-9-21(31)37-13-15/h9,14,16-20,22-25,32-33,35H,5-8,10-13H2,1-4H3/t14-,16-,17-,18+,19-,20-,22-,23-,24-,25+,27-,28-,29+,30-/m0/s1

InChI Key

HGZQTHMHTBGLMG-TZUBOXRBSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cryptolepis buchananii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxepane
2-furanone
Monosaccharide
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Ketone
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Ether
Oxirane
Carboxylic acid derivative
Dialkyl ether
Acetal
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

108341241

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134714948

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cryptanoside A (NP0140595)

MOL for NP0140595 (Cryptanoside A)

3D MOL for NP0140595 (Cryptanoside A)

3D SDF for NP0140595 (Cryptanoside A)

3D-SDF for NP0140595 (Cryptanoside A)

PDB for NP0140595 (Cryptanoside A)

3D PDB for NP0140595 (Cryptanoside A)

SMILES for NP0140595 (Cryptanoside A)

INCHI for NP0140595 (Cryptanoside A)

Structure for NP0140595 (Cryptanoside A)

3D Structure for NP0140595 (Cryptanoside A)