NP-MRD: Showing NP-Card for Benzomalvin G/H (NP0351799)

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Record Information

Version

2.0

Created at

2025-11-05 07:17:35 UTC

Updated at

2025-11-06 01:01:11 UTC

NP-MRD ID

NP0351799

Natural Product DOI

https://doi.org/10.57994/4869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Benzomalvin G/H

Description

Benzomalvin G/H was first documented in 2025 (PMID: 41062297).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05122300292D          

 34 38  0  0  1  0            999 V2000
    5.8673    5.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170    4.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454    3.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521    2.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    2.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    1.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9691    3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309    2.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860    3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    3.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    3.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    3.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    3.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    4.6818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    4.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    5.3398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1731    5.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    6.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    7.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050    8.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    8.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    7.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    6.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    5.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    2.4309    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  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
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  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
 25 30  1  0  0  0  0
 23 31  1  1  0  0  0
 23 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 14 34  2  0  0  0  0
M  END


  Mrv2104 05122300292D          

 34 38  0  0  1  0            999 V2000
    5.8673    5.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170    4.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454    3.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521    2.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    2.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    1.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9691    3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309    2.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860    3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624    3.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    3.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    3.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    3.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    4.6818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    4.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    5.3398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1731    5.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    6.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    7.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050    8.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    8.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    7.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    6.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    5.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    2.4309    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  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
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  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
 25 30  1  0  0  0  0
 23 31  1  1  0  0  0
 23 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 14 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC2=CC=CC=C2)N(C)C(=O)C2=C(C=C(OC)C(OC)=C2)N2C(=O)C3=C(C=CC=C3)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H23N3O4/c1-28-21(13-16-9-5-4-6-10-16)24-27-19-12-8-7-11-17(19)26(31)29(24)20-15-23(33-3)22(32-2)14-18(20)25(28)30/h4-12,14-15,21H,13H2,1-3H3/t21-/m0/s1

> <INCHI_KEY>
BITVRDYPOSCMFX-NRFANRHFSA-N

> <FORMULA>
C26H23N3O4

> <MOLECULAR_WEIGHT>
441.487

> <EXACT_MASS>
441.168856233

$$$$

HEADER    PROTEIN                                 12-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-MAY-23         0                                  
HETATM    1  O   UNK     0      10.952   9.937   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.552   9.296   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.521   7.757   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.298   6.821   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.497   5.294   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.919   4.702   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.119   3.175   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.541   2.584   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.142   5.638   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.564   5.047   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.787   5.983   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.943   7.166   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.804   7.193   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.911   5.938   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.378   6.084   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.738   7.484   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.205   7.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.312   6.375   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.952   4.975   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.485   4.829   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.630   8.739   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.163   8.594   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.859   9.968   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.923  11.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.514  12.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.578  13.835   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.169  15.257   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.696  15.457   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.632  14.234   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.041  12.812   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       7.397  11.411   0.000  0.00  0.00           H+0
HETATM   32  N   UNK     0       8.367  10.280   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.740  11.775   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.552   4.538   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9    3                                                       
CONECT   13    4   14   22                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   16   22                                                       
CONECT   22   21   13   23                                                  
CONECT   23   22   24   31   32                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   23                                                            
CONECT   32   23    2   33                                                  
CONECT   33   32                                                            
CONECT   34   14                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₃N₃O₄

Average Mass

441.4870 Da

Monoisotopic Mass

441.16886 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC2=CC=CC=C2)N(C)C(=O)C2=C(C=C(OC)C(OC)=C2)N2C(=O)C3=C(C=CC=C3)N=C12

InChI Identifier

InChI=1S/C26H23N3O4/c1-28-21(13-16-9-5-4-6-10-16)24-27-19-12-8-7-11-17(19)26(31)29(24)20-15-23(33-3)22(32-2)14-18(20)25(28)30/h4-12,14-15,21H,13H2,1-3H3/t21-/m0/s1

InChI Key

BITVRDYPOSCMFX-NRFANRHFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	kishimoto@u-shizuoka-ken.ac.jp	University of Shizuoka	Shinji Kishimoto	2025-11-05	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	kishimoto@u-shizuoka-ken.ac.jp	University of Shizuoka	Shinji Kishimoto	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	kishimoto@u-shizuoka-ken.ac.jp	University of Shizuoka	Shinji Kishimoto	2025-11-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	kishimoto@u-shizuoka-ken.ac.jp	University of Shizuoka	Shinji Kishimoto	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	kishimoto@u-shizuoka-ken.ac.jp	University of Shizuoka	Shinji Kishimoto	2025-11-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	kishimoto@u-shizuoka-ken.ac.jp	University of Shizuoka	Shinji Kishimoto	2025-11-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	kishimoto@u-shizuoka-ken.ac.jp	University of Shizuoka	Shinji Kishimoto	2025-11-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	kishimoto@u-shizuoka-ken.ac.jp	University of Shizuoka	Shinji Kishimoto	2025-11-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kishimoto@u-shizuoka-ken.ac.jp	University of Shizuoka	Shinji Kishimoto	2025-11-05	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kishimoto@u-shizuoka-ken.ac.jp	University of Shizuoka	Shinji Kishimoto	2025-11-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	kishimoto@u-shizuoka-ken.ac.jp	University of Shizuoka	Shinji Kishimoto	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	kishimoto@u-shizuoka-ken.ac.jp	University of Shizuoka	Shinji Kishimoto	2025-11-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	kishimoto@u-shizuoka-ken.ac.jp	University of Shizuoka	Shinji Kishimoto	2025-11-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	kishimoto@u-shizuoka-ken.ac.jp	University of Shizuoka	Shinji Kishimoto	2025-11-05	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus fumigatiaffinis		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

Showing NP-Card for Benzomalvin G/H (NP0351799)

MOL for NP0351799 (Benzomalvin G/H)

3D MOL for NP0351799 (Benzomalvin G/H)

3D SDF for NP0351799 (Benzomalvin G/H)

3D-SDF for NP0351799 (Benzomalvin G/H)

PDB for NP0351799 (Benzomalvin G/H)

3D PDB for NP0351799 (Benzomalvin G/H)

SMILES for NP0351799 (Benzomalvin G/H)

INCHI for NP0351799 (Benzomalvin G/H)

Structure for NP0351799 (Benzomalvin G/H)

3D Structure for NP0351799 (Benzomalvin G/H)