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Showing NP-Card for (5R,7S,10R)-3-oxoprzewalskin (NP0353763)

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Record Information
Version2.0
Created at2026-02-25 04:57:55 UTC
Updated at2026-02-25 08:00:56 UTC
NP-MRD IDNP0353763
Natural Product DOIhttps://doi.org/10.57994/8302
Secondary Accession NumbersNone
Natural Product Identification
Common Name(5R,7S,10R)-3-oxoprzewalskin
Description (5R,7S,10R)-3-oxoprzewalskin was first documented in 2021 (PMID: 33749273).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0353763 ((5R,7S,10R)-3-oxoprzewalskin)


  Mrv2104 03262302092D          

 23 26  0  0  1  0            999 V2000
    3.1030    1.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    0.9781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9530    0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    0.3435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0102   -0.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983    0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -0.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -0.3467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5869   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    0.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782   -1.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -0.9721    0.0000 C   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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
M  END
Download

3D MOL for NP0353763 ((5R,7S,10R)-3-oxoprzewalskin)

Download
3D SDF for NP0353763 ((5R,7S,10R)-3-oxoprzewalskin)

  Mrv2104 03262302092D          

 23 26  0  0  1  0            999 V2000
    3.1030    1.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    0.9781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9530    0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    0.3435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0102   -0.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983    0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -0.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -0.3467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5869   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    0.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782   -1.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -0.9721    0.0000 C   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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353763

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]3([H])C(C)(C)C(=O)CC[C@]3(CO1)C1=C2C=C(C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/c1-10-6-11-12(7-13(10)19)18-5-4-16(20)17(2,3)15(18)8-14(11)21-9-18/h6-7,14-15,19H,4-5,8-9H2,1-3H3/t14-,15-,18-/m0/s1

> <INCHI_KEY>
ZITVGQMMFYZHEC-MPGHIAIKSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.371

> <EXACT_MASS>
286.156894568

$$$$

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3D-SDF for NP0353763 ((5R,7S,10R)-3-oxoprzewalskin)
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PDB for NP0353763 ((5R,7S,10R)-3-oxoprzewalskin)
HEADER    PROTEIN                                 26-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-23         0                                  
HETATM    1  H   UNK     0       5.792   3.260   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.231   1.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.646   1.861   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.555   0.641   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       1.886  -0.746   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       0.930   0.639   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.192   2.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.520   1.156   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.158  -0.727   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.382  -0.686   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.856  -2.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.414  -1.836   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.576  -0.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.829  -1.329   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.575   0.382   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.362  -0.347   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.399   0.791   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.904   0.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.370  -1.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.875  -1.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.333  -2.144   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.799  -3.612   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.828  -1.815   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   13                                             
CONECT    5    4                                                            
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    4   14   16                                             
CONECT   14   13   15                                                       
CONECT   15   14    2                                                       
CONECT   16   13   17   23                                                  
CONECT   17   16    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

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3D PDB for NP0353763 ((5R,7S,10R)-3-oxoprzewalskin)
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SMILES for NP0353763 ((5R,7S,10R)-3-oxoprzewalskin)
[H][C@@]12C[C@@]3([H])C(C)(C)C(=O)CC[C@]3(CO1)C1=C2C=C(C)C(O)=C1
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INCHI for NP0353763 ((5R,7S,10R)-3-oxoprzewalskin)
InChI=1S/C18H22O3/c1-10-6-11-12(7-13(10)19)18-5-4-16(20)17(2,3)15(18)8-14(11)21-9-18/h6-7,14-15,19H,4-5,8-9H2,1-3H3/t14-,15-,18-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H22O3
Average Mass286.3710 Da
Monoisotopic Mass286.15689 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@@]3([H])C(C)(C)C(=O)CC[C@]3(CO1)C1=C2C=C(C)C(O)=C1
InChI Identifier
InChI=1S/C18H22O3/c1-10-6-11-12(7-13(10)19)18-5-4-16(20)17(2,3)15(18)8-14(11)21-9-18/h6-7,14-15,19H,4-5,8-9H2,1-3H3/t14-,15-,18-/m0/s1
InChI KeyZITVGQMMFYZHEC-MPGHIAIKSA-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 Available2026-02-25View Spectrum
1D NMR13C NMR Spectrum (1D, 150.0, Methanol-d4, simulated)[email protected]Not AvailableNot Available2026-02-25View Spectrum
Species
Species of Origin
Species NameSourceReference
Perovskia abrotanoides
      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.0c01256
  2. PMID: 33749273