NP-MRD: Showing NP-Card for {7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate (NP0258655)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-08 00:13:00 UTC

Updated at

2022-09-08 00:13:01 UTC

NP-MRD ID

NP0258655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate

Description

{7-[(2-Methylbut-2-enoyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate belongs to the class of organic compounds known as pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom. {7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate is found in Delairea odorata and Senecio chrysocoma. {7-[(2-Methylbut-2-enoyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -4.2269    1.8200   -1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029    2.3748   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705    1.8127    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550    2.3836    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    0.5976    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    0.0502   -0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -0.0250    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339   -1.1858    1.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2418   -2.3352    2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -3.0980    2.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -2.4330    2.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -2.9076    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -1.7543   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300   -0.5837    0.7578 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0162   -0.5104    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288   -0.3273    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    0.7633   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    1.6229   -0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168    0.8462   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901    1.8791   -2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    2.9440   -2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492   -0.2402   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998   -1.4441   -1.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -1.0344    1.8295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1572    1.8028   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    0.8129   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399    2.4760   -2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921    3.2848   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798    3.0040    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470    2.9795    2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653    1.5278    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -1.4726    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.8700    3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -2.9798    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -3.0830    3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -4.1430    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -3.3441    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -3.7107    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -1.5356   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   -1.9641   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.3606    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -1.4663    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    0.2714    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    1.9278   -2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    2.6191   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    3.7361   -2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    3.5209   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -0.2701   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    0.0080   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -1.2620   -2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -0.4457    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 22  1  0
 22 23  1  0
 19 20  2  0
 20 21  1  0
 14 24  1  0
 24  8  1  0
 24 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  8 32  1  6
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  6
 15 42  1  0
 15 43  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 24 51  1  1
M  END


  Mrv1533004231518552D          

 24 25  0  0  0  0            999 V2000
   -1.1092   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444   -1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245   -3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216   -2.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
  8 24  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1CCN2CCC(COC(=O)C(CO)=CC)C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3

> <INCHI_KEY>
YMUQRQKYYOWGPN-UHFFFAOYSA-N

> <FORMULA>
C18H27NO5

> <MOLECULAR_WEIGHT>
337.416

> <EXACT_MASS>
337.188922973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.678981431984056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.0287881053333336

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.886542910789423

> <JCHEM_PKA_STRONGEST_BASIC>
9.020877609247865

> <JCHEM_POLAR_SURFACE_AREA>
76.07

> <JCHEM_REFRACTIVITY>
91.79400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -2.071  -6.756   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.595  -5.291   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.088  -4.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.942  -6.116   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.388  -3.507   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.643  -2.362   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.894  -3.186   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.834   0.294   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.204  -0.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.281  -3.507   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.757  -4.971   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.727  -6.116   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.264  -5.291   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.739  -6.756   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.246  -7.076   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.294  -4.147   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.800  -4.467   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.834  -1.246   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   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22                                                            
CONECT   24   14    8   11                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
{7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoic acid	Generator
2-(Hydroxymethyl)-hexahydro-7-((2-methyl-1-oxo-2-butenyl)oxy)-1H-pyrrolizin-1-yl-2-butenoic acid	MeSH
Sarracine monotartrate	MeSH
Sarracine tartrate (2:1)	MeSH

Chemical Formula

C₁₈H₂₇NO₅

Average Mass

337.4160 Da

Monoisotopic Mass

337.18892 Da

IUPAC Name

{7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate

Traditional Name

{7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1CCN2CCC(COC(=O)C(CO)=CC)C12

InChI Identifier

InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3

InChI Key

YMUQRQKYYOWGPN-UHFFFAOYSA-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

Species Name	Source	Reference
Delairea odorata	LOTUS Database	35616633
Senecio chrysocoma	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolizidines

Sub Class

Not Available

Direct Parent

Pyrrolizidines

Alternative Parents

Substituents

Pyrrolizidine
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
N-alkylpyrrolidine
Hydroxy acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Pyrrolidine
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Azacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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
logP	2.12	ALOGPS
logP	2.03	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.89	ChemAxon
pKa (Strongest Basic)	9.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	91.79 m³·mol⁻¹	ChemAxon
Polarizability	36.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

495820

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate (NP0258655)

MOL for NP0258655 ({7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate)

3D MOL for NP0258655 ({7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate)

3D SDF for NP0258655 ({7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate)

3D-SDF for NP0258655 ({7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate)

PDB for NP0258655 ({7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate)

3D PDB for NP0258655 ({7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate)

SMILES for NP0258655 ({7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate)

INCHI for NP0258655 ({7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate)

Structure for NP0258655 ({7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate)

3D Structure for NP0258655 ({7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate)