NP-MRD: Showing NP-Card for Bayogenin methyl ester (NP0141083)

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Record Information

Version

2.0

Created at

2022-06-29 22:10:12 UTC

Updated at

2022-06-29 22:10:12 UTC

NP-MRD ID

NP0141083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bayogenin methyl ester

Description

Based on a literature review very few articles have been published on Bayogenin methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200102D          

 36 40  0  0  1  0            999 V2000
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    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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  6 27  1  0  0  0  0
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 32 33  1  0  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
  6 36  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306302200102D          

 36 40  0  0  1  0            999 V2000
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    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 14 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  1  6  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
  6 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0141083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O5/c1-26(2)12-14-31(25(35)36-7)15-13-29(5)19(20(31)16-26)8-9-23-27(3)17-21(33)24(34)28(4,18-32)22(27)10-11-30(23,29)6/h8,20-24,32-34H,9-18H2,1-7H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+,31-/m0/s1

> <INCHI_KEY>
PQQIABJSQBQEFM-VITDCEDBSA-N

> <FORMULA>
C31H50O5

> <MOLECULAR_WEIGHT>
502.736

> <EXACT_MASS>
502.36582471

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7   27   36                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    2   12   26                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19   22                                             
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20   21                                             
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   17                                                            
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   11                                                            
CONECT   27    6   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29    5   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29                                                            
CONECT   35   28                                                            
CONECT   36    6                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀O₅

Average Mass

502.7360 Da

Monoisotopic Mass

502.36582 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

InChI Identifier

InChI=1S/C31H50O5/c1-26(2)12-14-31(25(35)36-7)15-13-29(5)19(20(31)16-26)8-9-23-27(3)17-21(33)24(34)28(4,18-32)22(27)10-11-30(23,29)6/h8,20-24,32-34H,9-18H2,1-7H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+,31-/m0/s1

InChI Key

PQQIABJSQBQEFM-VITDCEDBSA-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

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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10217412

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21594191

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bayogenin methyl ester (NP0141083)

MOL for NP0141083 (Bayogenin methyl ester)

3D MOL for NP0141083 (Bayogenin methyl ester)

3D SDF for NP0141083 (Bayogenin methyl ester)

3D-SDF for NP0141083 (Bayogenin methyl ester)

PDB for NP0141083 (Bayogenin methyl ester)

3D PDB for NP0141083 (Bayogenin methyl ester)

SMILES for NP0141083 (Bayogenin methyl ester)

INCHI for NP0141083 (Bayogenin methyl ester)

Structure for NP0141083 (Bayogenin methyl ester)

3D Structure for NP0141083 (Bayogenin methyl ester)