NP-MRD: Showing NP-Card for Daturolide G (NP0354106)

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Record Information

Version

2.0

Created at

2026-06-16 01:13:44 UTC

Updated at

2026-06-16 04:01:34 UTC

NP-MRD ID

NP0354106

Natural Product DOI

https://doi.org/10.57994/8675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daturolide G

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01052300192D          

 26 28  0  0  1  0            999 V2000
    5.2513   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    0.5435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2117    1.3685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7268    2.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    2.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    2.0359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6726    2.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575   -0.1240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6726   -0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268   -0.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2117   -0.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201   -2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611   -2.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    1.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    1.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  2  0  0  0  0
 10 23  2  0  0  0  0
  4 24  1  1  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END


  Mrv2104 01052300192D          

 26 28  0  0  1  0            999 V2000
    5.2513   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    0.5435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2117    1.3685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7268    2.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    2.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    2.0359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6726    2.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575   -0.1240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6726   -0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268   -0.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2117   -0.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201   -2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611   -2.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    1.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    1.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  2  0  0  0  0
 10 23  2  0  0  0  0
  4 24  1  1  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0354106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)O[C@@H]1C[C@]2(C)CC(=O)[C@@](O)(O2)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O7/c1-9(2)16(21)25-13-7-18(5)8-14(20)19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-13,15,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,15+,18-,19+/m1/s1

> <INCHI_KEY>
XNYOPGCBRGMROC-RSIMDWSASA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.394

> <EXACT_MASS>
364.152203113

$$$$

HEADER    PROTEIN                                 05-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JAN-23         0                                  
HETATM    1  C   UNK     0       9.802  -0.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.326   0.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.862   1.014   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.862   2.554   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.957   3.800   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.492   4.276   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.492   5.816   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.027   3.800   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.122   5.046   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.122   2.554   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.122   1.014   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.027  -0.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.122  -1.477   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.531   1.784   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.492  -0.707   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.957  -0.231   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.862  -1.477   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.235  -2.884   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.704  -3.045   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.078  -4.452   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.799  -1.799   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.141  -4.130   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.658   3.030   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.326   3.030   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.232   1.784   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.772   1.784   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12    8                                                       
CONECT   15   12   16                                                       
CONECT   16   15    3   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18                                                            
CONECT   23   10                                                            
CONECT   24    4   25                                                       
CONECT   25   24    2   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₇

Average Mass

364.3940 Da

Monoisotopic Mass

364.15220 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)O[C@@H]1C[C@]2(C)CC(=O)[C@@](O)(O2)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12

InChI Identifier

InChI=1S/C19H24O7/c1-9(2)16(21)25-13-7-18(5)8-14(20)19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-13,15,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,15+,18-,19+/m1/s1

InChI Key

XNYOPGCBRGMROC-RSIMDWSASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	NCI	Jiyeon Hwang	2026-06-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	NCI	Jiyeon Hwang	2026-06-02	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Datura wrightii		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Showing NP-Card for Daturolide G (NP0354106)

MOL for NP0354106 (Daturolide G)

3D MOL for NP0354106 (Daturolide G)

3D SDF for NP0354106 (Daturolide G)

3D-SDF for NP0354106 (Daturolide G)

PDB for NP0354106 (Daturolide G)

3D PDB for NP0354106 (Daturolide G)

SMILES for NP0354106 (Daturolide G)

INCHI for NP0354106 (Daturolide G)

Structure for NP0354106 (Daturolide G)

3D Structure for NP0354106 (Daturolide G)