NP-MRD: Showing NP-Card for boscartol P (NP0351571)

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Record Information

Version

2.0

Created at

2025-09-22 04:51:35 UTC

Updated at

2025-12-20 03:35:48 UTC

NP-MRD ID

NP0351571

Natural Product DOI

https://doi.org/10.57994/4618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

boscartol P

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03282322032D          

 29 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  1  0  0  0  0  0  0  0  0  0
    4.6095   -1.3508    0.0000 C   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
    5.7983   -0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6119   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348    1.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    2.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506    0.3234    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  2  0  0  0  0  0  0  0  0  0
    3.0058   -1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -1.6171    0.0000 O   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  6  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
  7 20  1  1  0  0  0
  7 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28  2  1  0  0  0  0
 28 29  1  1  0  0  0
M  END


  Mrv2104 03282322032D          

 29 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  1  0  0  0  0  0  0  0  0  0
    4.6095   -1.3508    0.0000 C   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
    5.7983   -0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6119   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348    1.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    2.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506    0.3234    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  2  0  0  0  0  0  0  0  0  0
    3.0058   -1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -1.6171    0.0000 O   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  6  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
  7 20  1  1  0  0  0
  7 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28  2  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0351571

> <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)CC\C=C(\C)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O3/c1-14(13-25-16(3)23)7-6-11-21(4)18-9-8-15(2)17-10-12-22(5,24)19(17)20(18)21/h7,17-20,24H,2,6,8-13H2,1,3-5H3/b14-7-/t17-,18+,19+,20+,21-,22-/m1/s1

> <INCHI_KEY>
BAZITSOLTNTKRB-ZHZWCZGXSA-N

> <FORMULA>
C22H34O3

> <MOLECULAR_WEIGHT>
346.511

> <EXACT_MASS>
346.250794955

$$$$

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  C   UNK     0       9.843  -1.262   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.823  -0.074   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.342  -0.329   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.322   0.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.784   2.301   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.265   2.556   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.726   3.999   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.707   5.187   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.208   4.254   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.841   0.604   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       6.560  -2.136   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       5.302  -0.461   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       6.111   0.850   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       4.325  -1.651   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.611  -2.499   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.617  -3.019   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.891  -1.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.982   0.448   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.472   0.836   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       3.424   1.964   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5    8   20   21                                             
CONECT    8    7    5    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13                                                            
CONECT   20    7                                                            
CONECT   21    7   22   23   28                                             
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   21    2   29                                             
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₃

Average Mass

346.5110 Da

Monoisotopic Mass

346.25079 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)CC\C=C(\C)COC(C)=O

InChI Identifier

InChI=1S/C22H34O3/c1-14(13-25-16(3)23)7-6-11-21(4)18-9-8-15(2)17-10-12-22(5,24)19(17)20(18)21/h7,17-20,24H,2,6,8-13H2,1,3-5H3/b14-7-/t17-,18+,19+,20+,21-,22-/m1/s1

InChI Key

BAZITSOLTNTKRB-ZHZWCZGXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Tianjin University of Traditional Chinese Medicine	BingyangZhang	2025-09-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Tianjin University of Traditional Chinese Medicine	BingyangZhang	2025-09-22	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Tianjin University of Traditional Chinese Medicine	BingyangZhang	2025-09-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	Tianjin University of Traditional Chinese Medicine	BingyangZhang	2025-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Tianjin University of Traditional Chinese Medicine	BingyangZhang	2025-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	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 P (NP0351571)

MOL for NP0351571 (boscartol P)

3D MOL for NP0351571 (boscartol P)

3D SDF for NP0351571 (boscartol P)

3D-SDF for NP0351571 (boscartol P)

PDB for NP0351571 (boscartol P)

3D PDB for NP0351571 (boscartol P)

SMILES for NP0351571 (boscartol P)

INCHI for NP0351571 (boscartol P)

Structure for NP0351571 (boscartol P)

3D Structure for NP0351571 (boscartol P)