NP-MRD: Showing NP-Card for (1s,2r)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-1-{[(2z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2z)-2-methylbut-2-enoate (NP0326082)

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Record Information

Version

2.0

Created at

2022-09-12 07:20:08 UTC

Updated at

2022-09-12 07:20:09 UTC

NP-MRD ID

NP0326082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-1-{[(2z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2z)-2-methylbut-2-enoate

Description

2-Epilaserine belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. (1s,2r)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-1-{[(2z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2z)-2-methylbut-2-enoate was first documented in 2008 (PMID: 18922011). Based on a literature review a small amount of articles have been published on 2-epilaserine (PMID: 31061621) (PMID: 27374560) (PMID: 20713133) (PMID: 18422328).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122209202D          

 28 29  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -4.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -5.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    3.5353    3.4985    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    3.6814   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884    2.9219   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    3.1350   -2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    1.8549   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    1.6673    0.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    1.0679   -0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    0.0340    0.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6703    0.2810    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    0.8138   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470    1.0538    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    1.5829   -0.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3290   -0.0397    3.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1036   -1.3358   -0.4303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9078   -1.4744   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -1.6282   -0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -2.6599   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166   -3.4446    0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838   -2.9247   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -1.9975   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -3.9337    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -4.8789    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320    2.5243    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206    4.3071    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    3.7235    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    4.4484   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    2.4826   -3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    2.9504   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    4.2014   -2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    0.0041    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705    1.0335   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256    2.1389   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1649    1.1726   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5823   -1.0394    3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -2.1332    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7510   -2.5437   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -0.8669   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -2.6592   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411   -1.2649   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -1.4260   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -4.0526   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -5.6315    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -5.4519    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -4.3847    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 14  2  0
 14 19  1  0
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  9 10  2  0
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  7  5  1  0
  5  6  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
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 27 28  1  0
 10 11  1  0
 15 14  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 18 42  1  0
 18 43  1  0
 16 41  1  0
 10 37  1  0
  8 36  1  1
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  2 32  1  0
  1 29  1  0
  1 30  1  0
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 20 44  1  1
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 26 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
M  END


  Mrv1652309122209202D          

 28 29  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -4.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -5.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OCOC2=CC(=C1)[C@H](OC(=O)C(\C)=C/C)[C@@H](C)OC(=O)C(\C)=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O7/c1-7-12(3)20(22)27-14(5)18(28-21(23)13(4)8-2)15-9-16(24-6)19-17(10-15)25-11-26-19/h7-10,14,18H,11H2,1-6H3/b12-7-,13-8-/t14-,18-/m1/s1

> <INCHI_KEY>
YIFLQBNCXIFWEL-XLULLIBISA-N

> <FORMULA>
C21H26O7

> <MOLECULAR_WEIGHT>
390.432

> <EXACT_MASS>
390.167853177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.728043745977295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
4.883572802666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.535917868862347

> <JCHEM_POLAR_SURFACE_AREA>
80.29000000000002

> <JCHEM_REFRACTIVITY>
103.1449

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.523  -8.730   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.149 -10.137   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.681  -9.976   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15    9                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    8   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Value	Source
Laserine	MeSH

Chemical Formula

C₂₁H₂₆O₇

Average Mass

390.4320 Da

Monoisotopic Mass

390.16785 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C2OCOC2=CC(=C1)[C@H](OC(=O)C(\C)=C/C)[C@@H](C)OC(=O)C(\C)=C/C

InChI Identifier

InChI=1S/C21H26O7/c1-7-12(3)20(22)27-14(5)18(28-21(23)13(4)8-2)15-9-16(24-6)19-17(10-15)25-11-26-19/h7-10,14,18H,11H2,1-6H3/b12-7-,13-8-/t14-,18-/m1/s1

InChI Key

YIFLQBNCXIFWEL-XLULLIBISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Anisole
Alkyl aryl ether
Fatty acid ester
Dicarboxylic acid or derivatives
Benzenoid
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Oxacycle
Ether
Acetal
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92467577

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kahraman C, Topcu G, Bedir E, Tatli II, Ekizoglu M, Akdemir ZS: Phytochemical screening and evaluation of the antimicrobial and antioxidant activities of Ferula caspica M. Bieb. extracts. Saudi Pharm J. 2019 May;27(4):525-531. doi: 10.1016/j.jsps.2019.01.016. Epub 2019 Feb 2. [PubMed:31061621 ]
Krahmer A, Bottcher C, Rode A, Nothnagel T, Schulz H: Quantifying biochemical quality parameters in carrots (Daucus carota L.) - FT-Raman spectroscopy as efficient tool for rapid metabolite profiling. Food Chem. 2016 Dec 1;212:495-502. doi: 10.1016/j.foodchem.2016.05.176. Epub 2016 May 31. [PubMed:27374560 ]
Dall'Acqua S, Maggi F, Minesso P, Salvagno M, Papa F, Vittori S, Innocenti G: Identification of non-alkaloid acetylcholinesterase inhibitors from Ferulago campestris (Besser) Grecescu (Apiaceae). Fitoterapia. 2010 Dec;81(8):1208-12. doi: 10.1016/j.fitote.2010.08.003. Epub 2010 Aug 14. [PubMed:20713133 ]
Schmiech L, Uemura D, Hofmann T: Reinvestigation of the bitter compounds in carrots (Daucus carota L.) by using a molecular sensory science approach. J Agric Food Chem. 2008 Nov 12;56(21):10252-60. doi: 10.1021/jf8023358. Epub 2008 Oct 16. [PubMed:18922011 ]
Yang RL, Yan ZH, Lu Y: Cytotoxic phenylpropanoids from carrot. J Agric Food Chem. 2008 May 14;56(9):3024-7. doi: 10.1021/jf7036517. Epub 2008 Apr 19. [PubMed:18422328 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-1-{[(2z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2z)-2-methylbut-2-enoate (NP0326082)

MOL for NP0326082 ((1s,2r)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-1-{[(2z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0326082 ((1s,2r)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-1-{[(2z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0326082 ((1s,2r)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-1-{[(2z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0326082 ((1s,2r)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-1-{[(2z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2z)-2-methylbut-2-enoate)

PDB for NP0326082 ((1s,2r)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-1-{[(2z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0326082 ((1s,2r)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-1-{[(2z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0326082 ((1s,2r)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-1-{[(2z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0326082 ((1s,2r)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-1-{[(2z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2z)-2-methylbut-2-enoate)

Structure for NP0326082 ((1s,2r)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-1-{[(2z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0326082 ((1s,2r)-1-(7-methoxy-2h-1,3-benzodioxol-5-yl)-1-{[(2z)-2-methylbut-2-enoyl]oxy}propan-2-yl (2z)-2-methylbut-2-enoate)