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Showing NP-Card for Dasymaschalolactone (NP0353822)

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Record Information
Version2.0
Created at2026-02-28 20:48:42 UTC
Updated at2026-03-01 00:00:32 UTC
NP-MRD IDNP0353822
Natural Product DOIhttps://doi.org/10.57994/8383
Secondary Accession NumbersNone
Natural Product Identification
Common NameDasymaschalolactone
Description Dasymaschalolactone was first documented in 2019 (PMID: 31661271).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353822 (Dasymaschalolactone)


  Mrv2104 03292318002D          

 12 13  0  0  0  0            999 V2000
    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 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
M  END
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3D MOL for NP0353822 (Dasymaschalolactone)

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3D SDF for NP0353822 (Dasymaschalolactone)

  Mrv2104 03292318002D          

 12 13  0  0  0  0            999 V2000
    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 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(=O)OCC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c1-11-7-4-2-3-6-5-12-9(10)8(6)7/h2-4H,5H2,1H3

> <INCHI_KEY>
SQDGLTMPUVJBDH-UHFFFAOYSA-N

> <FORMULA>
C9H8O3

> <MOLECULAR_WEIGHT>
164.16

> <EXACT_MASS>
164.047344118

$$$$

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3D-SDF for NP0353822 (Dasymaschalolactone)
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PDB for NP0353822 (Dasymaschalolactone)
HEADER    PROTEIN                                 29-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-MAR-23         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.941  -1.941   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.370   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    3                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0353822 (Dasymaschalolactone)
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SMILES for NP0353822 (Dasymaschalolactone)
COC1=C2C(=O)OCC2=CC=C1
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INCHI for NP0353822 (Dasymaschalolactone)
InChI=1S/C9H8O3/c1-11-7-4-2-3-6-5-12-9(10)8(6)7/h2-4H,5H2,1H3
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SynonymsNot Available
Chemical FormulaC9H8O3
Average Mass164.1600 Da
Monoisotopic Mass164.04734 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC1=C2C(=O)OCC2=CC=C1
InChI Identifier
InChI=1S/C9H8O3/c1-11-7-4-2-3-6-5-12-9(10)8(6)7/h2-4H,5H2,1H3
InChI KeySQDGLTMPUVJBDH-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.0, Acetone-d6, simulated)[email protected]Not AvailableNot Available2026-02-28View Spectrum
1D NMR13C NMR Spectrum (1D, 150.0, Acetone-d6, simulated)[email protected]Not AvailableNot Available2026-02-28View Spectrum
Species
Species of Origin
Species NameSourceReference
Dasymaschalon dasymaschalum
      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: 10.1021/acs.jnatprod.9b00506
  2. PMID: 31661271