Np mrd loader

Showing NP-Card for Juniperone A (NP0353362)

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Record Information
Version2.0
Created at2026-02-20 17:46:18 UTC
Updated at2026-02-20 20:00:55 UTC
NP-MRD IDNP0353362
Natural Product DOIhttps://doi.org/10.57994/7832
Secondary Accession NumbersNone
Natural Product Identification
Common NameJuniperone A
Description Juniperone A was first documented in 2021 (PMID: 34236881).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353362 (Juniperone A)


  Mrv2104 03212314582D          

 18 18  0  0  0  0            999 V2000
    0.1421    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    3.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    4.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 18  1  0  0  0  0
M  END
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3D MOL for NP0353362 (Juniperone A)

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3D SDF for NP0353362 (Juniperone A)

  Mrv2104 03212314582D          

 18 18  0  0  0  0            999 V2000
    0.1421    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    3.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    4.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C(C\C=C(/C)CO)C=CC(=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-10(2)13-8-15(18)14(17)7-6-12(13)5-4-11(3)9-16/h4,6-8,10,16H,5,9H2,1-3H3,(H,17,18)/b11-4+

> <INCHI_KEY>
HIIVECVWYBNFRA-NYYWCZLTSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.322

> <EXACT_MASS>
248.141244504

$$$$

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3D-SDF for NP0353362 (Juniperone A)
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PDB for NP0353362 (Juniperone A)
HEADER    PROTEIN                                 21-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-23         0                                  
HETATM    1  C   UNK     0       0.265   4.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.599   4.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.933   4.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.986   1.876   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.190   2.837   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.961   4.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.165   5.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.598   4.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.935   6.842   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.139   7.803   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.329   0.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.161  -2.216   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.633   0.032   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.211   1.876   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   18                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    4                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0353362 (Juniperone A)
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SMILES for NP0353362 (Juniperone A)
CC(C)C1=C(C\C=C(/C)CO)C=CC(=O)C(O)=C1
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INCHI for NP0353362 (Juniperone A)
InChI=1S/C15H20O3/c1-10(2)13-8-15(18)14(17)7-6-12(13)5-4-11(3)9-16/h4,6-8,10,16H,5,9H2,1-3H3,(H,17,18)/b11-4+
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H20O3
Average Mass248.3220 Da
Monoisotopic Mass248.14124 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(C)C1=C(C\C=C(/C)CO)C=CC(=O)C(O)=C1
InChI Identifier
InChI=1S/C15H20O3/c1-10(2)13-8-15(18)14(17)7-6-12(13)5-4-11(3)9-16/h4,6-8,10,16H,5,9H2,1-3H3,(H,17,18)/b11-4+
InChI KeyHIIVECVWYBNFRA-NYYWCZLTSA-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, Methanol-d4, simulated)[email protected]Not AvailableNot Available2026-02-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150.0, Methanol-d4, simulated)[email protected]Not AvailableNot Available2026-02-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Juniperus chinensis
      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.1c00321
  2. PMID: 34236881