NP-MRD: Showing NP-Card for boscartol O (NP0351569)

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Record Information

Version

2.0

Created at

2025-09-22 04:45:15 UTC

Updated at

2025-12-20 03:35:44 UTC

NP-MRD ID

NP0351569

Natural Product DOI

https://doi.org/10.57994/4616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

boscartol O

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03282321562D          

 28 31  0  0  1  0            999 V2000
    2.0737    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    0.2556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0488    0.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -0.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4596   -0.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6095   -1.3508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8186   -1.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540   -1.7063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0792   -1.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -3.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -1.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -0.2469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2736    0.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -0.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0058   -1.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    0.4480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8341    1.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  1  0  0  0
 16 17  2  0  0  0  0
  8 18  1  6  0  0  0
  7 19  1  1  0  0  0
  7 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27  2  1  0  0  0  0
 27 28  1  1  0  0  0
M  END


  Mrv2104 03282321562D          

 28 31  0  0  1  0            999 V2000
    2.0737    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    0.2556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0488    0.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -0.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4596   -0.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6095   -1.3508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8186   -1.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540   -1.7063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0792   -1.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -3.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -1.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -1.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -0.2469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2736    0.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -0.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0058   -1.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    0.4480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8341    1.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  1  0  0  0
 16 17  2  0  0  0  0
  8 18  1  6  0  0  0
  7 19  1  1  0  0  0
  7 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27  2  1  0  0  0  0
 27 28  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0351569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC(=C)[C@@]3([H])CC[C@@](C)(O)[C@]3([H])[C@@]1([H])[C@]2(C)[C@@]1([H])[C@H](O)C=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-10-5-6-13-16(15-12(10)7-8-19(15,3)23)20(13,4)17-14(21)9-11(2)18(17)22/h9,12-17,21,23H,1,5-8H2,2-4H3/t12-,13+,14-,15+,16+,17+,19-,20-/m1/s1

> <INCHI_KEY>
QEAMBMSEMFYHFI-ALOKCBJYSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

$$$$

HEADER    PROTEIN                                 28-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-MAR-23         0                                  
HETATM    1  C   UNK     0       3.871   3.374   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.969   2.294   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.418   2.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.729   2.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.914   0.477   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       9.424   0.776   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       6.834  -0.621   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.325  -1.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.604  -2.521   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       7.128  -2.083   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       9.994  -3.185   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.348  -2.451   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.792  -4.712   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.278  -4.992   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.614  -6.381   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.544  -3.638   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.017  -3.436   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.843  -1.262   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       6.560  -2.136   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       5.302  -0.461   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       6.111   0.850   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       4.325  -1.651   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.611  -2.499   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.617  -3.019   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.891  -1.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.982   0.448   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.472   0.836   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       3.424   1.964   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5    8   19   20                                             
CONECT    8    7    5    9   18                                             
CONECT    9    8   10   11   16                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16                                                            
CONECT   18    8                                                            
CONECT   19    7                                                            
CONECT   20    7   21   22   27                                             
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   20    2   28                                             
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₃

Average Mass

316.4410 Da

Monoisotopic Mass

316.20384 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC(=C)[C@@]3([H])CC[C@@](C)(O)[C@]3([H])[C@@]1([H])[C@]2(C)[C@@]1([H])[C@H](O)C=C(C)C1=O

InChI Identifier

InChI=1S/C20H28O3/c1-10-5-6-13-16(15-12(10)7-8-19(15,3)23)20(13,4)17-14(21)9-11(2)18(17)22/h9,12-17,21,23H,1,5-8H2,2-4H3/t12-,13+,14-,15+,16+,17+,19-,20-/m1/s1

InChI Key

QEAMBMSEMFYHFI-ALOKCBJYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zbyqcy@163.com	Tianjin University of Traditional Chinese Medicine	BingyangZhang	2025-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	zbyqcy@163.com	Tianjin University of Traditional Chinese Medicine	BingyangZhang	2025-09-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zbyqcy@163.com	Tianjin University of Traditional Chinese Medicine	BingyangZhang	2025-09-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zbyqcy@163.com	Tianjin University of Traditional Chinese Medicine	BingyangZhang	2025-09-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zbyqcy@163.com	Tianjin University of Traditional Chinese Medicine	BingyangZhang	2025-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	zbyqcy@163.com	Tianjin University of Traditional Chinese Medicine	BingyangZhang	2025-09-22	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Boswellia sacra		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 boscartol O (NP0351569)

MOL for NP0351569 (boscartol O)

3D MOL for NP0351569 (boscartol O)

3D SDF for NP0351569 (boscartol O)

3D-SDF for NP0351569 (boscartol O)

PDB for NP0351569 (boscartol O)

3D PDB for NP0351569 (boscartol O)

SMILES for NP0351569 (boscartol O)

INCHI for NP0351569 (boscartol O)

Structure for NP0351569 (boscartol O)

3D Structure for NP0351569 (boscartol O)