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Showing NP-Card for pendulumindion (NP0351695)

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Record Information
Version2.0
Created at2025-10-17 10:45:15 UTC
Updated at2025-10-18 01:00:35 UTC
NP-MRD IDNP0351695
Natural Product DOIhttps://doi.org/10.57994/4763
Secondary Accession NumbersNone
Natural Product Identification
Common Namependulumindion
Description pendulumindion was first documented in 2025 (PMID: 41061995).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0351695 (pendulumindion)


  Mrv2104 04232303572D          

 12 13  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
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3D MOL for NP0351695 (pendulumindion)

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3D SDF for NP0351695 (pendulumindion)

  Mrv2104 04232303572D          

 12 13  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CCN2C(CCCC2=O)N1

> <INCHI_IDENTIFIER>
InChI=1/C8H12N2O2/c11-7-4-5-10-6(9-7)2-1-3-8(10)12/h6H,1-5H2,(H,9,11)

> <INCHI_KEY>
CHFQXIQBVPUSPH-UHFFFAOYNA-N

> <FORMULA>
C8H12N2O2

> <MOLECULAR_WEIGHT>
168.196

> <EXACT_MASS>
168.089877634

$$$$

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3D-SDF for NP0351695 (pendulumindion)
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PDB for NP0351695 (pendulumindion)
HEADER    PROTEIN                                 23-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-23         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6    2                                                  
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0351695 (pendulumindion)
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SMILES for NP0351695 (pendulumindion)
O=C1CCN2C(CCCC2=O)N1
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INCHI for NP0351695 (pendulumindion)
InChI=1/C8H12N2O2/c11-7-4-5-10-6(9-7)2-1-3-8(10)12/h6H,1-5H2,(H,9,11)
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SynonymsNot Available
Chemical FormulaC8H12N2O2
Average Mass168.1960 Da
Monoisotopic Mass168.08988 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
O=C1CCN2C(CCCC2=O)N1
InChI Identifier
InChI=1/C8H12N2O2/c11-7-4-5-10-6(9-7)2-1-3-8(10)12/h6H,1-5H2,(H,9,11)
InChI KeyCHFQXIQBVPUSPH-UHFFFAOYNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)liuyg0228@163.comBeijing University of Chinese Medicineyonggang Liu2025-10-17View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)liuyg0228@163.comBeijing University of Chinese Medicineyonggang Liu2025-10-17View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)liuyg0228@163.comBeijing University of Chinese Medicineyonggang Liu2025-10-17View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)liuyg0228@163.comBeijing University of Chinese Medicineyonggang Liu2025-10-17View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)liuyg0228@163.comBeijing University of Chinese Medicineyonggang Liu2025-10-17View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)liuyg0228@163.comBeijing University of Chinese Medicineyonggang Liu2025-10-17View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aconitum pendulum
      Not Available
Chemical Taxonomy
ClassificationNot classified
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
External LinksNot Available
References
General References
  1. DOI: 10.1016/j.fitote.2025.106923