NP-MRD: Showing NP-Card for Oxandrastin B (NP0331326)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-12-22 20:10:51 UTC

Updated at

2024-09-03 04:15:23 UTC

NP-MRD ID

NP0331326

Natural Product DOI

https://doi.org/10.57994/0247

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oxandrastin B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222221102D          

 37 40  0  0  1  0            999 V2000
    5.6353    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7026   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3875    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1721    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2027   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    2.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    1.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END


  Mrv1652312222221102D          

 37 40  0  0  1  0            999 V2000
    5.6353    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7026   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3875    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1721    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2027   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    2.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    1.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331326

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@@]3(C)[C@@]([H])(C=C(C)[C@@]4(C)C(=O)C(C)=C(O)[C@@]34C(=O)OC)[C@]1(C)C[C@H](O)[C@H](OC(C)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O7/c1-14-12-19-25(6)13-17(30)22(35-16(3)29)24(4,5)18(25)10-11-26(19,7)28(23(33)34-9)21(32)15(2)20(31)27(14,28)8/h12,17-19,22,30,32H,10-11,13H2,1-9H3/t17-,18+,19-,22-,25+,26-,27-,28+/m0/s1

> <INCHI_KEY>
SKCWAQPRMAPXCP-QCQJZTBVSA-N

> <FORMULA>
C28H40O7

> <MOLECULAR_WEIGHT>
488.621

> <EXACT_MASS>
488.277403628

$$$$

HEADER    PROTEIN                                 22-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-DEC-22         0                                  
HETATM    1  C   UNK     0      10.519   3.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.381   2.992   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.028  -1.314   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.512  -1.585   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      10.057   3.396   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.921   2.832   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       5.978  -0.043   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.932  -2.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.244   3.696   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.613   5.192   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.300   3.845   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.342   3.559   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.047   1.738   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.978  -1.480   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   14                                             
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   20                                             
CONECT   13   12                                                            
CONECT   14   12    2   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   27                                             
CONECT   19   18                                                            
CONECT   20   18   12   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   36                                             
CONECT   26   25                                                            
CONECT   27   25   18   28   32                                             
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   25   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₇

Average Mass

488.6210 Da

Monoisotopic Mass

488.27740 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@@]3(C)[C@@]([H])(C=C(C)[C@@]4(C)C(=O)C(C)=C(O)[C@@]34C(=O)OC)[C@]1(C)C[C@H](O)[C@H](OC(C)=O)C2(C)C

InChI Identifier

InChI=1S/C28H40O7/c1-14-12-19-25(6)13-17(30)22(35-16(3)29)24(4,5)18(25)10-11-26(19,7)28(23(33)34-9)21(32)15(2)20(31)27(14,28)8/h12,17-19,22,30,32H,10-11,13H2,1-9H3/t17-,18+,19-,22-,25+,26-,27-,28+/m0/s1

InChI Key

SKCWAQPRMAPXCP-QCQJZTBVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	ahmed.elbanna@pharma.cu.edu.eg	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	ahmed.elbanna@pharma.cu.edu.eg	Not Available	Not Available	2022-12-22	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	ahmed.elbanna@pharma.cu.edu.eg	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	ahmed.elbanna@pharma.cu.edu.eg	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	ahmed.elbanna@pharma.cu.edu.eg	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	ahmed.elbanna@pharma.cu.edu.eg	Not Available	Not Available	2022-12-22	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

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

Not Available

References

General References

Not Available

Showing NP-Card for Oxandrastin B (NP0331326)

MOL for NP0331326 (Oxandrastin B)

3D MOL for NP0331326 (Oxandrastin B)

3D SDF for NP0331326 (Oxandrastin B)

3D-SDF for NP0331326 (Oxandrastin B)

PDB for NP0331326 (Oxandrastin B)

3D PDB for NP0331326 (Oxandrastin B)

SMILES for NP0331326 (Oxandrastin B)

INCHI for NP0331326 (Oxandrastin B)

Structure for NP0331326 (Oxandrastin B)

3D Structure for NP0331326 (Oxandrastin B)