NP-MRD: Showing NP-Card for 1β,2β-Epoxybrassicicene I (NP0352850)

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Record Information

Version

2.0

Created at

2026-02-15 19:46:19 UTC

Updated at

2026-02-15 20:10:49 UTC

NP-MRD ID

NP0352850

Natural Product DOI

https://doi.org/10.57994/7146

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1β,2β-Epoxybrassicicene I

Description

1β,2β-Epoxybrassicicene I was first documented in 2020 (PMID: 32520548).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03162316592D          

 26 29  0  0  1  0            999 V2000
    1.0819   -1.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -1.2915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5656   -1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    0.0065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5437    0.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570    0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    0.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -0.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6803    0.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -0.2136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0970   -0.5293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9680    0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822   -1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -2.3694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3348   -3.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -2.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0108   -2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 25 23  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  6  0  0  0
M  END


  Mrv2104 03162316592D          

 26 29  0  0  1  0            999 V2000
    1.0819   -1.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -1.2915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5656   -1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    0.0065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5437    0.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570    0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    0.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -0.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6803    0.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -0.2136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0970   -0.5293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9680    0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822   -1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -2.3694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3348   -3.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -2.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0108   -2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 25 23  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0352850

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@](O)(COC)[C@]11O[C@@H]1[C@@]1(C)CCC(C(C)C)=C1C[C@H](O)[C@@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4/c1-12(2)14-6-8-19(4)16(14)10-17(22)13(3)15-7-9-20(23,11-24-5)21(15)18(19)25-21/h12-13,15,17-18,22-23H,6-11H2,1-5H3/t13-,15+,17+,18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
QLULESVPKMAREG-RPFXOQMXSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.499

> <EXACT_MASS>
350.245709575

$$$$

HEADER    PROTEIN                                 16-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-23         0                                  
HETATM    1  H   UNK     0       2.020  -2.411   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.480  -2.411   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.056  -2.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.415  -0.793   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.102   0.012   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.015   1.072   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.040   1.234   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.566   1.033   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.156  -0.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.069  -0.988   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.270   0.539   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.492  -0.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.914  -0.988   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.674   0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.085   0.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.399  -0.793   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.039  -2.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.039  -3.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.553  -3.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.525  -4.913   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.504  -2.411   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.914  -3.834   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.492  -4.423   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.492  -5.963   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.069  -3.834   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.020  -4.923   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10   25                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   10                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5    2   11   12                                             
CONECT   11   10   12                                                       
CONECT   12   11   10   13                                                  
CONECT   13   12   14   15   21                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   13   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    2   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄O₄

Average Mass

350.4990 Da

Monoisotopic Mass

350.24571 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@](O)(COC)[C@]11O[C@@H]1[C@@]1(C)CCC(C(C)C)=C1C[C@H](O)[C@@H]2C

InChI Identifier

InChI=1S/C21H34O4/c1-12(2)14-6-8-19(4)16(14)10-17(22)13(3)15-7-9-20(23,11-24-5)21(15)18(19)25-21/h12-13,15,17-18,22-23H,6-11H2,1-5H3/t13-,15+,17+,18-,19+,20+,21+/m1/s1

InChI Key

QLULESVPKMAREG-RPFXOQMXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-15	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Alternaria brassicicola		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 1β,2β-Epoxybrassicicene I (NP0352850)

MOL for NP0352850 (1β,2β-Epoxybrassicicene I)

3D MOL for NP0352850 (1β,2β-Epoxybrassicicene I)

3D SDF for NP0352850 (1β,2β-Epoxybrassicicene I)

3D-SDF for NP0352850 (1β,2β-Epoxybrassicicene I)

PDB for NP0352850 (1β,2β-Epoxybrassicicene I)

3D PDB for NP0352850 (1β,2β-Epoxybrassicicene I)

SMILES for NP0352850 (1β,2β-Epoxybrassicicene I)

INCHI for NP0352850 (1β,2β-Epoxybrassicicene I)

Structure for NP0352850 (1β,2β-Epoxybrassicicene I)

3D Structure for NP0352850 (1β,2β-Epoxybrassicicene I)