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Showing NP-Card for taxadiene 4(5) epoxide (NP0353856)

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Record Information
Version2.0
Created at2026-03-22 00:45:10 UTC
Updated at2026-03-22 04:00:28 UTC
NP-MRD IDNP0353856
Natural Product DOIhttps://doi.org/10.57994/8419
Secondary Accession NumbersNone
Natural Product Identification
Common Nametaxadiene 4(5) epoxide
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353856 (taxadiene 4(5) epoxide)


  Mrv2104 04192321552D          

 21 24  0  0  1  0            999 V2000
   -0.9648   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -0.4496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6198   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    0.2698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1299    1.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    0.7330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0277    1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    0.3733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0594    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    1.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3924    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    0.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 16 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
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3D MOL for NP0353856 (taxadiene 4(5) epoxide)

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3D SDF for NP0353856 (taxadiene 4(5) epoxide)

  Mrv2104 04192321552D          

 21 24  0  0  1  0            999 V2000
   -0.9648   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -0.4496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6198   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    0.2698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1299    1.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    0.7330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0277    1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    0.3733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0594    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    1.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3924    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    0.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 16 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2CC[C@]3(C)CC[C@@H]4O[C@]4(C)[C@H]3C[C@H](CC1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-13-6-7-14-12-16-19(4,10-8-15(13)18(14,2)3)11-9-17-20(16,5)21-17/h14,16-17H,6-12H2,1-5H3/t14-,16-,17-,19+,20+/m0/s1

> <INCHI_KEY>
VXWNAGXWPOTRAK-MBKANNOKSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.475

> <EXACT_MASS>
288.24531565

$$$$

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3D-SDF for NP0353856 (taxadiene 4(5) epoxide)
Download
PDB for NP0353856 (taxadiene 4(5) epoxide)
HEADER    PROTEIN                                 19-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-23         0                                  
HETATM    1  C   UNK     0      -1.801  -0.398   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.508   0.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.923  -0.378   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.021  -1.593   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.612  -1.820   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.826  -0.839   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.890  -2.378   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.100  -1.704   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.486  -1.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.598   0.504   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.709   2.040   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.323   1.368   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.652   2.754   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.937   0.697   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.844   1.894   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.220   2.102   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.732   2.812   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.662   2.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.657   0.818   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.189   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.656  -0.354   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   14                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   12                                                       
CONECT   12   11   10   13   14                                             
CONECT   13   12                                                            
CONECT   14   12    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17    2                                                       
CONECT   19   16    3   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

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3D PDB for NP0353856 (taxadiene 4(5) epoxide)
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SMILES for NP0353856 (taxadiene 4(5) epoxide)
CC1=C2CC[C@]3(C)CC[C@@H]4O[C@]4(C)[C@H]3C[C@H](CC1)C2(C)C
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INCHI for NP0353856 (taxadiene 4(5) epoxide)
InChI=1S/C20H32O/c1-13-6-7-14-12-16-19(4,10-8-15(13)18(14,2)3)11-9-17-20(16,5)21-17/h14,16-17H,6-12H2,1-5H3/t14-,16-,17-,19+,20+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H32O
Average Mass288.4750 Da
Monoisotopic Mass288.24532 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC1=C2CC[C@]3(C)CC[C@@H]4O[C@]4(C)[C@H]3C[C@H](CC1)C2(C)C
InChI Identifier
InChI=1S/C20H32O/c1-13-6-7-14-12-16-19(4,10-8-15(13)18(14,2)3)11-9-17-20(16,5)21-17/h14,16-17H,6-12H2,1-5H3/t14-,16-,17-,19+,20+/m0/s1
InChI KeyVXWNAGXWPOTRAK-MBKANNOKSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, experimental)[email protected]StanfordAnish2026-03-22View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Taxus Chinesisis
      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