NP-MRD: Showing NP-Card for Neochrysosporazine S (NP0331298)

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Record Information

Version

2.0

Created at

2022-12-22 12:00:53 UTC

Updated at

2024-09-03 04:15:16 UTC

NP-MRD ID

NP0331298

Natural Product DOI

https://doi.org/10.57994/0207

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neochrysosporazine S

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222213002D          

 38 42  0  0  1  0            999 V2000
    2.6378    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.7604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    5.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.8229    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
  3  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  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  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
 12 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  5 18  1  6  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
  3 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END


  Mrv1652312222213002D          

 38 42  0  0  1  0            999 V2000
    2.6378    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.7604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    5.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.8229    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
  3  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  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  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
 12 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  5 18  1  6  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
  3 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331298

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CC2=CC(OC)=C3OCOC3=C2)CN(C(=O)C2=CC=NC=C2)[C@@]([H])(CC2=CC=CC=C2)CN1C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H29N3O5/c1-19(32)30-16-24(12-20-6-4-3-5-7-20)31(28(33)22-8-10-29-11-9-22)17-23(30)13-21-14-25(34-2)27-26(15-21)35-18-36-27/h3-11,14-15,23-24H,12-13,16-18H2,1-2H3/t23-,24-/m0/s1

> <INCHI_KEY>
AVPJFLIRNDTZMG-ZEQRLZLVSA-N

> <FORMULA>
C28H29N3O5

> <MOLECULAR_WEIGHT>
487.556

> <EXACT_MASS>
487.210721046

$$$$

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  O   UNK     0       4.924  10.543   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.258   8.233   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       8.925   5.153   0.000  0.00  0.00           H+0
HETATM   19  N   UNK     0       8.925   6.693   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.259   4.383   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       6.258   9.773   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.925  12.853   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.259  13.623   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.592  12.853   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.257   5.923   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.923   6.693   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       0.923   8.233   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.257   9.003   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18   19                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   17                                                  
CONECT   17   16    7                                                       
CONECT   18    5                                                            
CONECT   19    5   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24                                                       
CONECT   24    3   23   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33    2   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₉N₃O₅

Average Mass

487.5560 Da

Monoisotopic Mass

487.21072 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]1(CC2=CC(OC)=C3OCOC3=C2)CN(C(=O)C2=CC=NC=C2)[C@@]([H])(CC2=CC=CC=C2)CN1C(C)=O

InChI Identifier

InChI=1S/C28H29N3O5/c1-19(32)30-16-24(12-20-6-4-3-5-7-20)31(28(33)22-8-10-29-11-9-22)17-23(30)13-21-14-25(34-2)27-26(15-21)35-18-36-27/h3-11,14-15,23-24H,12-13,16-18H2,1-2H3/t23-,24-/m0/s1

InChI Key

AVPJFLIRNDTZMG-ZEQRLZLVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	z.khalil@uq.edu.au	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 Neochrysosporazine S (NP0331298)

MOL for NP0331298 (Neochrysosporazine S)

3D MOL for NP0331298 (Neochrysosporazine S)

3D SDF for NP0331298 (Neochrysosporazine S)

3D-SDF for NP0331298 (Neochrysosporazine S)

PDB for NP0331298 (Neochrysosporazine S)

3D PDB for NP0331298 (Neochrysosporazine S)

SMILES for NP0331298 (Neochrysosporazine S)

INCHI for NP0331298 (Neochrysosporazine S)

Structure for NP0331298 (Neochrysosporazine S)

3D Structure for NP0331298 (Neochrysosporazine S)