NP-MRD: Showing NP-Card for Dysidealactam B (NP0331293)

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Record Information

Version

1.0

Created at

2022-12-22 09:17:46 UTC

Updated at

2024-04-19 09:35:55 UTC

NP-MRD ID

NP0331293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dysidealactam B

Description

CHEMBL4643545 belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review very few articles have been published on CHEMBL4643545.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222210172D          

 22 24  0  0  1  0            999 V2000
    1.7756   -2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.9612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5556   -1.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1210   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -2.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -2.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -2.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -1.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -2.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -3.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -2.6624    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  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  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  6  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC3=C(C(=O)N(CC(O)=O)C3)[C@@]1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3/c1-16(2)7-4-8-17(3)12(16)6-5-11-9-18(10-13(19)20)15(21)14(11)17/h12H,4-10H2,1-3H3,(H,19,20)/t12-,17-/m0/s1

> <INCHI_KEY>
JUJQYLAPPAJAJZ-SJCJKPOMSA-N

> <FORMULA>
C17H25NO3

> <MOLECULAR_WEIGHT>
291.391

> <EXACT_MASS>
291.183443669

$$$$

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  C   UNK     0       3.314  -5.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.042  -3.661   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.770  -2.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.959  -0.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.420  -1.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.692  -2.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.196  -2.767   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.083  -4.303   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.226  -5.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.583  -4.386   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.892  -5.198   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.631  -2.847   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.503  -3.709   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.509  -4.885   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.876  -6.381   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0       5.582  -3.613   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       6.310  -2.256   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.995  -0.748   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.740  -1.684   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.121  -3.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.393  -4.922   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.854  -4.970   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13   22                                             
CONECT    3    2    4   16   17                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6    2   14                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14                                                            
CONECT   16    3                                                            
CONECT   17    3   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    2                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₅NO₃

Average Mass

291.3910 Da

Monoisotopic Mass

291.18344 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC3=C(C(=O)N(CC(O)=O)C3)[C@@]1(C)CCCC2(C)C

InChI Identifier

InChI=1S/C17H25NO3/c1-16(2)7-4-8-17(3)12(16)6-5-11-9-18(10-13(19)20)15(21)14(11)17/h12H,4-10H2,1-3H3,(H,19,20)/t12-,17-/m0/s1

InChI Key

JUJQYLAPPAJAJZ-SJCJKPOMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.08 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.08 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.91 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Isoindolone
Alpha-amino acid or derivatives
Isoindole or derivatives
Isoindole
Indole
Tertiary carboxylic acid amide
Pyrroline
Lactam
Carboxamide group
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

83286998

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156018177

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dysidealactam B (NP0331293)

MOL for NP0331293 (Dysidealactam B)

3D MOL for NP0331293 (Dysidealactam B)

3D SDF for NP0331293 (Dysidealactam B)

3D-SDF for NP0331293 (Dysidealactam B)

PDB for NP0331293 (Dysidealactam B)

3D PDB for NP0331293 (Dysidealactam B)

SMILES for NP0331293 (Dysidealactam B)

INCHI for NP0331293 (Dysidealactam B)

Structure for NP0331293 (Dysidealactam B)

3D Structure for NP0331293 (Dysidealactam B)