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Showing NP-Card for 8-Acetoxy-epi-shanzhilactone (NP0352641)

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Record Information
Version2.0
Created at2026-02-14 16:46:21 UTC
Updated at2026-02-14 20:01:44 UTC
NP-MRD IDNP0352641
Natural Product DOIhttps://doi.org/10.57994/6927
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-Acetoxy-epi-shanzhilactone
Description 8-Acetoxy-epi-shanzhilactone was first documented in 2020 (PMID: 32852949).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0352641 (8-Acetoxy-epi-shanzhilactone)


  Mrv2104 03152313592D          

 22 23  0  0  1  0            999 V2000
    1.3556   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8580    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    2.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5549    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    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
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12  6  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 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
 18 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
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3D MOL for NP0352641 (8-Acetoxy-epi-shanzhilactone)

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3D SDF for NP0352641 (8-Acetoxy-epi-shanzhilactone)

  Mrv2104 03152313592D          

 22 23  0  0  1  0            999 V2000
    1.3556   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8580    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    2.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5549    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    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
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12  6  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 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
 18 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H](O)C[C@](C)(OC(C)=O)[C@@]1([H])C(=O)OC[C@@H]2C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O7/c1-6(14)20-13(2)4-8(15)9-7(11(16)18-3)5-19-12(17)10(9)13/h7-10,15H,4-5H2,1-3H3/t7-,8+,9-,10+,13-/m0/s1

> <INCHI_KEY>
BOILOAUEIFWFPM-VNCLEBCXSA-N

> <FORMULA>
C13H18O7

> <MOLECULAR_WEIGHT>
286.28

> <EXACT_MASS>
286.10525292

$$$$

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3D-SDF for NP0352641 (8-Acetoxy-epi-shanzhilactone)
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PDB for NP0352641 (8-Acetoxy-epi-shanzhilactone)
HEADER    PROTEIN                                 15-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAR-23         0                                  
HETATM    1  H   UNK     0       2.530  -1.303   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.744  -4.013   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.602   0.713   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.358   1.350   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.547   2.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.078   2.435   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.080   4.003   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       1.036   0.999   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.864  -0.533   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.864  -5.153   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.197  -5.153   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12   18                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   12                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6    2   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    2   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

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3D PDB for NP0352641 (8-Acetoxy-epi-shanzhilactone)
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SMILES for NP0352641 (8-Acetoxy-epi-shanzhilactone)
[H][C@]12[C@H](O)C[C@](C)(OC(C)=O)[C@@]1([H])C(=O)OC[C@@H]2C(=O)OC
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INCHI for NP0352641 (8-Acetoxy-epi-shanzhilactone)
InChI=1S/C13H18O7/c1-6(14)20-13(2)4-8(15)9-7(11(16)18-3)5-19-12(17)10(9)13/h7-10,15H,4-5H2,1-3H3/t7-,8+,9-,10+,13-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H18O7
Average Mass286.2800 Da
Monoisotopic Mass286.10525 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@]12[C@H](O)C[C@](C)(OC(C)=O)[C@@]1([H])C(=O)OC[C@@H]2C(=O)OC
InChI Identifier
InChI=1S/C13H18O7/c1-6(14)20-13(2)4-8(15)9-7(11(16)18-3)5-19-12(17)10(9)13/h7-10,15H,4-5H2,1-3H3/t7-,8+,9-,10+,13-/m0/s1
InChI KeyBOILOAUEIFWFPM-VNCLEBCXSA-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, 800.0, Methanol-d4, simulated)[email protected]Not AvailableNot Available2026-02-14View Spectrum
1D NMR13C NMR Spectrum (1D, 200.0, Methanol-d4, simulated)[email protected]Not AvailableNot Available2026-02-14View Spectrum
Species
Species of Origin
Species NameSourceReference
Morinda asteroscepa
      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.0c00447
  2. PMID: 32852949