NP-MRD: Showing NP-Card for bromo-didesmethylrocaglamide (NP0352172)

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Record Information

Version

2.0

Created at

2026-01-22 17:57:09 UTC

Updated at

2026-01-23 01:00:57 UTC

NP-MRD ID

NP0352172

Natural Product DOI

https://doi.org/10.57994/5257

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bromo-didesmethylrocaglamide

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02202315122D          

 36 40  0  0  1  0            999 V2000
    2.0724    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1148   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4568    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    1.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    0.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9842    1.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -3.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -3.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -2.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   -1.1665    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    1.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    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
  4  5  1  1  0  0  0
  5  6  2  0  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
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 11  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
  3 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 26 36  1  0  0  0  0
  2 36  1  0  0  0  0
M  END


  Mrv2104 02202315122D          

 36 40  0  0  1  0            999 V2000
    2.0724    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1148   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4568    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    1.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    0.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9842    1.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -3.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -3.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -2.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   -1.1665    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    1.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    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
  4  5  1  1  0  0  0
  5  6  2  0  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
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 11  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
  3 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 26 36  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)[C@@]12OC3=C(Br)C(OC)=CC(OC)=C3[C@]1(O)[C@H](O)[C@@H]([C@H]2C1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H26BrNO7/c1-33-16-11-9-15(10-12-16)27-20(14-7-5-4-6-8-14)19(25(29)31)24(30)26(27,32)21-17(34-2)13-18(35-3)22(28)23(21)36-27/h4-13,19-20,24,30,32H,1-3H3,(H2,29,31)/t19-,20-,24-,26+,27+/m1/s1

> <INCHI_KEY>
OLCNOQDTTDEPHE-LNDDGFCTSA-N

> <FORMULA>
C27H26BrNO7

> <MOLECULAR_WEIGHT>
556.409

> <EXACT_MASS>
555.089265

$$$$

HEADER    PROTEIN                                 20-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-FEB-23         0                                  
HETATM    1  O   UNK     0       3.868   2.605   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.373   1.150   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.878  -0.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.417  -0.274   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.681  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.075  -0.501   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.339  -1.381   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.208  -2.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.814  -3.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.550  -2.689   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.864   1.199   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.319   1.704   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.610   3.216   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       9.484   0.696   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.601   2.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.571   3.619   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.382  -1.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.895  -2.050   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.399  -3.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.392  -4.670   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.896  -6.125   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.889  -7.289   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.879  -4.379   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.375  -2.924   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.650  -1.234   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.387  -0.354   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.887  -0.704   0.000  0.00  0.00           C+0
HETATM   28 Br   UNK     0       0.440  -2.177   0.000  0.00  0.00          Br+0
HETATM   29  C   UNK     0      -0.166   0.420   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.666   0.070   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.719   1.194   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.281   1.894   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.781   2.244   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.228   3.717   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.175   4.841   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.833   1.120   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15   36                                             
CONECT    3    2    4   17   25                                             
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    4   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11    2   16                                                  
CONECT   16   15                                                            
CONECT   17    3   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   17                                                       
CONECT   25    3   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   26    2                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₆BrNO₇

Average Mass

556.4090 Da

Monoisotopic Mass

555.08926 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)[C@@]12OC3=C(Br)C(OC)=CC(OC)=C3[C@]1(O)[C@H](O)[C@@H]([C@H]2C1=CC=CC=C1)C(N)=O

InChI Identifier

InChI=1S/C27H26BrNO7/c1-33-16-11-9-15(10-12-16)27-20(14-7-5-4-6-8-14)19(25(29)31)24(30)26(27,32)21-17(34-2)13-18(35-3)22(28)23(21)36-27/h4-13,19-20,24,30,32H,1-3H3,(H2,29,31)/t19-,20-,24-,26+,27+/m1/s1

InChI Key

OLCNOQDTTDEPHE-LNDDGFCTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD3OD, experimental)	benson.583@buckeyemail.osu.edu	The Ohio State University College of Pharmacy	Nicole Benson	2026-01-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	benson.583@buckeyemail.osu.edu	The Ohio State University College of Pharmacy	Nicole Benson	2026-01-22	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700.0, CD₃OD, simulated)	benson.583@buckeyemail.osu.edu	The Ohio State University College of Pharmacy	Nicole Benson	2026-01-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175.0, CD₃OD, simulated)	benson.583@buckeyemail.osu.edu	The Ohio State University College of Pharmacy	Nicole Benson	2026-01-22	View Spectrum

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

Showing NP-Card for bromo-didesmethylrocaglamide (NP0352172)

MOL for NP0352172 (bromo-didesmethylrocaglamide)

3D MOL for NP0352172 (bromo-didesmethylrocaglamide)

3D SDF for NP0352172 (bromo-didesmethylrocaglamide)

3D-SDF for NP0352172 (bromo-didesmethylrocaglamide)

PDB for NP0352172 (bromo-didesmethylrocaglamide)

3D PDB for NP0352172 (bromo-didesmethylrocaglamide)

SMILES for NP0352172 (bromo-didesmethylrocaglamide)

INCHI for NP0352172 (bromo-didesmethylrocaglamide)

Structure for NP0352172 (bromo-didesmethylrocaglamide)

3D Structure for NP0352172 (bromo-didesmethylrocaglamide)