NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(1h-pyrrole-2-carbonyloxy)-6-[(1h-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1h-pyrrole-2-carboxylate (NP0221375)

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Record Information

Version

2.0

Created at

2022-09-05 22:56:01 UTC

Updated at

2022-09-05 22:56:01 UTC

NP-MRD ID

NP0221375

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(1h-pyrrole-2-carbonyloxy)-6-[(1h-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1h-pyrrole-2-carboxylate

Description

Buprestin A belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. (2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(1h-pyrrole-2-carbonyloxy)-6-[(1h-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1h-pyrrole-2-carboxylate is found in Stigmodera macularia. Based on a literature review very few articles have been published on Buprestin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062200562D          

 33 36  0  0  1  0            999 V2000
   -0.6078    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.5902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.3527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4656    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    4.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8946    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098    3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2167    3.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0772    4.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    5.5902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8946    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4656    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    5.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    5.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999    4.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    4.7697    0.0000 N   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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  6  0  0  0
  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
M  END


  Mrv1652309062200562D          

 33 36  0  0  1  0            999 V2000
   -0.6078    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.5902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.3527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4656    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    4.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8946    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098    3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2167    3.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0772    4.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    5.5902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8946    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4656    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    5.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    5.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999    4.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    4.7697    0.0000 N   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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  6  0  0  0
  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](OC(=O)C2=CC=CN2)[C@H](OC(=O)C2=CC=CN2)O[C@@H]1COC(=O)C1=CC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O9/c25-15-14(10-30-18(27)11-4-1-7-22-11)31-21(33-20(29)13-6-3-9-24-13)17(16(15)26)32-19(28)12-5-2-8-23-12/h1-9,14-17,21-26H,10H2/t14-,15-,16+,17-,21+/m1/s1

> <INCHI_KEY>
PEWLFUFCUXJGIA-IALVOCICSA-N

> <FORMULA>
C21H21N3O9

> <MOLECULAR_WEIGHT>
459.411

> <EXACT_MASS>
459.127779268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.487725770849366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(1H-pyrrole-2-carbonyloxy)-6-[(1H-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1H-pyrrole-2-carboxylate

> <JCHEM_LOGP>
1.5530160369999992

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.459733415232257

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.034453281936221

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6498440338174287

> <JCHEM_POLAR_SURFACE_AREA>
175.95999999999998

> <JCHEM_REFRACTIVITY>
109.29830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(1H-pyrrole-2-carbonyloxy)-6-[(1H-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      -1.134  12.745   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.134  11.205   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.468  10.435   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.802  11.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.136  10.435   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.136   8.895   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.469   8.125   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.469   6.585   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.136   5.815   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.802   6.585   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.136   4.275   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.890   3.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.366   1.905   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.906   1.905   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -6.381   3.370   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -7.803   8.895   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.137   8.125   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.470   8.895   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.470  10.435   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -11.804   8.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.965   6.593   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.471   6.273   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.241   7.607   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -13.211   8.751   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -7.803  10.435   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.137  11.205   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.469  11.205   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.469  12.745   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.199  10.435   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.606  11.061   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.637   9.917   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.867   8.583   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.360   8.903   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16    7   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    5   28                                                  
CONECT   28   27                                                            
CONECT   29    2   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁N₃O₉

Average Mass

459.4110 Da

Monoisotopic Mass

459.12778 Da

IUPAC Name

(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(1H-pyrrole-2-carbonyloxy)-6-[(1H-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1H-pyrrole-2-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(1H-pyrrole-2-carbonyloxy)-6-[(1H-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1H-pyrrole-2-carboxylate

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](OC(=O)C2=CC=CN2)[C@H](OC(=O)C2=CC=CN2)O[C@@H]1COC(=O)C1=CC=CN1

InChI Identifier

InChI=1S/C21H21N3O9/c25-15-14(10-30-18(27)11-4-1-7-22-11)31-21(33-20(29)13-6-3-9-24-13)17(16(15)26)32-19(28)12-5-2-8-23-12/h1-9,14-17,21-26H,10H2/t14-,15-,16+,17-,21+/m1/s1

InChI Key

PEWLFUFCUXJGIA-IALVOCICSA-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
Stigmodera macularia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Tricarboxylic acid or derivatives
Pyrrole-2-carboxylic acid or derivatives
Oxane
Substituted pyrrole
Pyrrole
Heteroaromatic compound
1,2-diol
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.55	ChemAxon
pKa (Strongest Acidic)	12.03	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	175.96 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	109.3 m³·mol⁻¹	ChemAxon
Polarizability	44.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

101414001

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(1h-pyrrole-2-carbonyloxy)-6-[(1h-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1h-pyrrole-2-carboxylate (NP0221375)

MOL for NP0221375 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(1h-pyrrole-2-carbonyloxy)-6-[(1h-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1h-pyrrole-2-carboxylate)

3D MOL for NP0221375 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(1h-pyrrole-2-carbonyloxy)-6-[(1h-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1h-pyrrole-2-carboxylate)

3D SDF for NP0221375 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(1h-pyrrole-2-carbonyloxy)-6-[(1h-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1h-pyrrole-2-carboxylate)

3D-SDF for NP0221375 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(1h-pyrrole-2-carbonyloxy)-6-[(1h-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1h-pyrrole-2-carboxylate)

PDB for NP0221375 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(1h-pyrrole-2-carbonyloxy)-6-[(1h-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1h-pyrrole-2-carboxylate)

3D PDB for NP0221375 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(1h-pyrrole-2-carbonyloxy)-6-[(1h-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1h-pyrrole-2-carboxylate)

SMILES for NP0221375 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(1h-pyrrole-2-carbonyloxy)-6-[(1h-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1h-pyrrole-2-carboxylate)

INCHI for NP0221375 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(1h-pyrrole-2-carbonyloxy)-6-[(1h-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1h-pyrrole-2-carboxylate)

Structure for NP0221375 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(1h-pyrrole-2-carbonyloxy)-6-[(1h-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1h-pyrrole-2-carboxylate)

3D Structure for NP0221375 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(1h-pyrrole-2-carbonyloxy)-6-[(1h-pyrrole-2-carbonyloxy)methyl]oxan-2-yl 1h-pyrrole-2-carboxylate)