NP-MRD: Showing NP-Card for Spirochrysosporazine A (NP0331146)

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Record Information

Version

1.0

Created at

2022-11-17 18:34:46 UTC

Updated at

2024-04-19 09:31:10 UTC

NP-MRD ID

NP0331146

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spirochrysosporazine A

Description

Based on a literature review very few articles have been published on CHEMBL5077013.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311172219342D          

 29 32  0  0  1  0            999 V2000
    6.8866    3.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    3.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    2.3260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1721    1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721   -0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576   -0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    2.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    2.3260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    3.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7432    2.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    2.7385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2742    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    3.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    3.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    1.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  6  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  6  0  0  0
 24 26  2  0  0  0  0
 19 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 16 29  1  0  0  0  0
  4 29  1  0  0  0  0
M  END


  Mrv1652311172219342D          

 29 32  0  0  1  0            999 V2000
    6.8866    3.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    3.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    2.3260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1721    1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721   -0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576   -0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    2.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    2.3260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    3.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7432    2.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    2.7385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2742    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    3.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    3.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    3.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    1.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  6  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  6  0  0  0
 24 26  2  0  0  0  0
 19 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 16 29  1  0  0  0  0
  4 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]3(OC(=O)C(OC)=C3)C(=O)N1C[C@]([H])(CC1=CC=CC=C1)N(C2)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O5/c1-13(23)21-12-16-9-20(10-17(26-2)18(24)27-20)19(25)22(16)11-15(21)8-14-6-4-3-5-7-14/h3-7,10,15-16H,8-9,11-12H2,1-2H3/t15-,16-,20-/m0/s1

> <INCHI_KEY>
FIFJQKCGFISZSC-FTRWYGJKSA-N

> <FORMULA>
C20H22N2O5

> <MOLECULAR_WEIGHT>
370.405

> <EXACT_MASS>
370.152871816

$$$$

HEADER    PROTEIN                                 17-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-NOV-22         0                                  
HETATM    1  O   UNK     0      12.855   5.882   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.521   6.652   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.521   8.192   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      10.188   5.882   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.188   4.342   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.521   3.572   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.521   2.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.855   1.262   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.855  -0.278   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.521  -1.048   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.188  -0.278   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.188   1.262   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      11.521   5.112   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       8.854   3.572   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       7.520   4.342   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.520   5.882   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       8.854   5.112   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       6.056   6.358   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.150   5.112   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.245   3.866   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.781   4.342   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.535   3.437   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.696   1.905   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.781   5.882   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.245   6.358   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.535   6.787   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.056   3.866   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.580   2.401   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.854   6.652   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   29                                                  
CONECT    5    4    6   13   14                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    5                                                            
CONECT   14    5   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   18   29                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25   27                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24   19                                                       
CONECT   26   24                                                            
CONECT   27   19   15   28                                                  
CONECT   28   27                                                            
CONECT   29   16    4                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂N₂O₅

Average Mass

370.4050 Da

Monoisotopic Mass

370.15287 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@]3(OC(=O)C(OC)=C3)C(=O)N1C[C@]([H])(CC1=CC=CC=C1)N(C2)C(C)=O

InChI Identifier

InChI=1S/C20H22N2O5/c1-13(23)21-12-16-9-20(10-17(26-2)18(24)27-20)19(25)22(16)11-15(21)8-14-6-4-3-5-7-14/h3-7,10,15-16H,8-9,11-12H2,1-2H3/t15-,16-,20-/m0/s1

InChI Key

FIFJQKCGFISZSC-FTRWYGJKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	amilahasini@gmail.com	Not Available	Not Available	2022-11-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	amilahasini@gmail.com	Not Available	Not Available	2022-11-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	amilahasini@gmail.com	Not Available	Not Available	2022-11-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	amilahasini@gmail.com	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	amilahasini@gmail.com	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, C2D6OS, experimental)	amilahasini@gmail.com	Not Available	Not Available	2022-11-17	View Spectrum

Predicted Spectra

Not Available

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

114779803

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

166627057

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Spirochrysosporazine A (NP0331146)

MOL for NP0331146 (Spirochrysosporazine A)

3D MOL for NP0331146 (Spirochrysosporazine A)

3D SDF for NP0331146 (Spirochrysosporazine A)

3D-SDF for NP0331146 (Spirochrysosporazine A)

PDB for NP0331146 (Spirochrysosporazine A)

3D PDB for NP0331146 (Spirochrysosporazine A)

SMILES for NP0331146 (Spirochrysosporazine A)

INCHI for NP0331146 (Spirochrysosporazine A)

Structure for NP0331146 (Spirochrysosporazine A)

3D Structure for NP0331146 (Spirochrysosporazine A)