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Showing NP-Card for Dysidealactone A (NP0331292)

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Record Information
Version2.0
Created at2022-12-22 09:14:53 UTC
Updated at2024-09-03 04:15:15 UTC
NP-MRD IDNP0331292
Natural Product DOIhttps://doi.org/10.57994/0201
Secondary Accession NumbersNone
Natural Product Identification
Common NameDysidealactone A
DescriptionCHEMBL4632869 belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review very few articles have been published on CHEMBL4632869.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331292 (Dysidealactone A)


  Mrv1652312222210142D          

 19 21  0  0  1  0            999 V2000
    3.1312    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0866   -0.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -0.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  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
 14 16  2  0  0  0  0
 13 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
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3D MOL for NP0331292 (Dysidealactone A)

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3D SDF for NP0331292 (Dysidealactone A)

  Mrv1652312222210142D          

 19 21  0  0  1  0            999 V2000
    3.1312    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0866   -0.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -0.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  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
 14 16  2  0  0  0  0
 13 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC3=C(C(=O)NC3=O)[C@@]1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(18)16-12(9)17/h10H,4-8H2,1-3H3,(H,16,17,18)/t10-,15-/m0/s1

> <INCHI_KEY>
BFBFFXJJIJRIOA-BONVTDFDSA-N

> <FORMULA>
C15H21NO2

> <MOLECULAR_WEIGHT>
247.338

> <EXACT_MASS>
247.15722892

$$$$

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3D-SDF for NP0331292 (Dysidealactone A)
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PDB for NP0331292 (Dysidealactone A)
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       5.845   2.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       5.762  -0.491   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       8.840  -0.587   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.525  -2.095   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.651   0.722   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.384   2.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.270  -1.159   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.490  -1.848   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.727  -0.076   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.614   1.460   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       1.551  -1.070   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.034   0.866   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.039   2.042   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.406   3.538   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9   17                                             
CONECT    3    2    4    5   11                                             
CONECT    4    3                                                            
CONECT    5    3    6    7   10                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2                                                       
CONECT   10    5                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   18                                                       
CONECT   16   14                                                            
CONECT   17   13    2   18                                                  
CONECT   18   17   15   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

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3D PDB for NP0331292 (Dysidealactone A)
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SMILES for NP0331292 (Dysidealactone A)
[H][C@@]12CCC3=C(C(=O)NC3=O)[C@@]1(C)CCCC2(C)C
Download
INCHI for NP0331292 (Dysidealactone A)
InChI=1S/C15H21NO2/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(18)16-12(9)17/h10H,4-8H2,1-3H3,(H,16,17,18)/t10-,15-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H21NO2
Average Mass247.3380 Da
Monoisotopic Mass247.15723 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCC3=C(C(=O)NC3=O)[C@@]1(C)CCCC2(C)C
InChI Identifier
InChI=1S/C15H21NO2/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(18)16-12(9)17/h10H,4-8H2,1-3H3,(H,16,17,18)/t10-,15-/m0/s1
InChI KeyBFBFFXJJIJRIOA-BONVTDFDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)[email protected]Not AvailableNot Available2022-12-22View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)[email protected]Not AvailableNot Available2022-12-22View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)[email protected]Not AvailableNot Available2022-12-22View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)[email protected]Not AvailableNot Available2022-12-22View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)[email protected]Not AvailableNot Available2022-12-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)[email protected]Not AvailableNot Available2022-12-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)[email protected]Not AvailableNot Available2022-12-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)[email protected]Not AvailableNot Available2022-12-22View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIsoindoles and derivatives  
Sub ClassIsoindolines  
Direct ParentIsoindolones  
Alternative Parents
Substituents
  • Isoindolone
    • 

  • Isoindole
    • 

  • Maleimide
    • 

  • Pyrroline
    • 

  • Carboxylic acid imide, n-unsubstituted
    • 

  • Dicarboximide
    • 

  • Carboxylic acid imide
    • 

  • Lactam
    • 

  • Azacycle
    • 

  • 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 FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID83287002  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156009480  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.0c00041
  2. PMID: 32243140