NP-MRD: Showing NP-Card for Callyspongisine A (NP0331137)

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Record Information

Version

2.0

Created at

2022-11-17 17:50:31 UTC

Updated at

2024-09-03 04:14:41 UTC

NP-MRD ID

NP0331137

Natural Product DOI

https://doi.org/10.57994/0003

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Callyspongisine A

Description

Callyspongisine A belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom. Based on a literature review very few articles have been published on Callyspongisine A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311172218502D          

 24 26  0  0  0  0            999 V2000
    5.7311   -0.2860    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9072   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878   -0.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    0.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    1.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    2.9049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    3.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    3.0343    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4529    2.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    0.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -2.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    0.9957    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -0.4469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -2.0838    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  5 13  2  0  0  0  0
  2 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 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
 21 23  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  2  0  0  0  0
M  CHG  2   1   1  11  -1
M  END
> <DATABASE_ID>
NP0331137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]S(=O)(=O)CCNC1=NC(=[NH2+])OC11CCNC(=O)C2=C1C=C(Br)N2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14BrN5O5S/c13-7-5-6-8(17-7)9(19)15-2-1-12(6)10(18-11(14)23-12)16-3-4-24(20,21)22/h5,17H,1-4H2,(H,15,19)(H2,14,16,18)(H,20,21,22)

> <INCHI_KEY>
BIJPXRRECFADMW-UHFFFAOYSA-N

> <FORMULA>
C12H14BrN5O5S

> <MOLECULAR_WEIGHT>
420.24

> <EXACT_MASS>
418.989903

$$$$

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  N   UNK     0      10.698  -0.534   0.000  0.00  0.00           N+1
HETATM    2  C   UNK     0       9.160  -0.453   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.190  -1.649   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.753  -1.097   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.834   0.441   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.638   1.411   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.879   2.932   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.683   3.902   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       4.925   5.422   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       5.166   6.943   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.404   5.664   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       6.445   5.181   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       8.322   0.839   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.410  -2.489   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.731  -3.871   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.227  -4.202   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.031  -3.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.043  -1.693   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.254  -0.742   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.725   0.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.186   0.647   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0       2.235   1.859   0.000  0.00  0.00          Br+0
HETATM   23  N   UNK     0       2.764  -0.834   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       2.638  -3.890   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14   19                                             
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    5    2                                                       
CONECT   14    4   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18    4   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   18                                                       
CONECT   24   17                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄BrN₅O₅S

Average Mass

420.2400 Da

Monoisotopic Mass

418.98990 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[O-]S(=O)(=O)CCNC1=NC(=[NH2+])OC11CCNC(=O)C2=C1C=C(Br)N2

InChI Identifier

InChI=1S/C12H14BrN5O5S/c13-7-5-6-8(17-7)9(19)15-2-1-12(6)10(18-11(14)23-12)16-3-4-24(20,21)22/h5,17H,1-4H2,(H,15,19)(H2,14,16,18)(H,20,21,22)

InChI Key

BIJPXRRECFADMW-UHFFFAOYSA-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)	a.salim@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-11-17	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

Description

Belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroloazepines

Sub Class

Not Available

Direct Parent

Pyrroloazepines

Alternative Parents

Substituents

Pyrroloazepine
2-heteroaryl carboxamide
Azepine
Aryl bromide
Aryl halide
Substituted pyrrole
Imidolactam
Oxazolidine
Pyrrole
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Alkanesulfonic acid
Organosulfonic acid
Sulfonyl
Carboxamide group
Isourea
Lactam
Secondary carboxylic acid amide
Carboximidamide
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Carboxylic acid amidine
Amidine
Carboxylic acid derivative
Organic oxygen compound
Organohalogen compound
Organic nitrogen compound
Imine
Organobromide
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

30900790

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102500656

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Callyspongisine A (NP0331137)

MOL for NP0331137 (Callyspongisine A)

3D MOL for NP0331137 (Callyspongisine A)

3D SDF for NP0331137 (Callyspongisine A)

3D-SDF for NP0331137 (Callyspongisine A)

PDB for NP0331137 (Callyspongisine A)

3D PDB for NP0331137 (Callyspongisine A)

SMILES for NP0331137 (Callyspongisine A)

INCHI for NP0331137 (Callyspongisine A)

Structure for NP0331137 (Callyspongisine A)

3D Structure for NP0331137 (Callyspongisine A)