NP-MRD: Showing NP-Card for (3s,6s)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol (NP0191309)

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Record Information

Version

1.0

Created at

2022-09-04 08:13:09 UTC

Updated at

2022-09-04 08:13:09 UTC

NP-MRD ID

NP0191309

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol

Description

Lepistamide A belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. (3s,6s)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol is found in Lepista sordida. It was first documented in 2022 (PMID: 36051722). Based on a literature review a significant number of articles have been published on Lepistamide A (PMID: 36050584) (PMID: 36044365) (PMID: 36043368) (PMID: 36038174).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -2.4242   -1.7258   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -0.6246   -1.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -0.5202    0.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8208   -0.3012    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.9811    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293    1.0992   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639    1.3152    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    0.6265    0.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876    0.5235    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    1.6662    0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -0.7417    0.0477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9130   -0.9002   -1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.0367    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -0.1420   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014   -0.1845   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.6778   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798    1.6324   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003    1.6912    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729    0.8135    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -1.8583    0.6407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -1.7873    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -2.8152    1.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -1.7755   -2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202   -1.8046   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -2.6828   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -1.1720    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -0.1841    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    1.8359    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    2.0792   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    1.1853   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    0.2737   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614    1.6527    2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936    2.1611    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545    0.4495    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    2.3428    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -1.6150   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.0736    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -1.1093    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -0.9245   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    0.5932   -2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    2.3108   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713    2.4437    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    0.9551    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   -3.3306    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
M  END


  Mrv1652309042210132D          

 22 23  0  0  1  0            999 V2000
    3.5842   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.6817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7111   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -2.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7717   -2.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -3.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -1.9192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191309

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@]1(CC(C)C)N=C(O)[C@@](O)(CC2=CC=CC=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N2O4/c1-11(2)9-16(22-3)14(20)17-15(21,13(19)18-16)10-12-7-5-4-6-8-12/h4-8,11,21H,9-10H2,1-3H3,(H,17,20)(H,18,19)/t15-,16-/m0/s1

> <INCHI_KEY>
NDEDJEICWCDGNY-HOTGVXAUSA-N

> <FORMULA>
C16H22N2O4

> <MOLECULAR_WEIGHT>
306.362

> <EXACT_MASS>
306.157957196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.24155485103274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6S)-3-benzyl-6-methoxy-6-(2-methylpropyl)-3,6-dihydropyrazine-2,3,5-triol

> <JCHEM_LOGP>
3.587340706999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.6208414120079895

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6213436598407425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.586666798280264

> <JCHEM_POLAR_SURFACE_AREA>
94.64000000000001

> <JCHEM_REFRACTIVITY>
81.98760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.690  -0.360   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.174  -0.093   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.184  -1.273   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.194  -0.093   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.721   1.354   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.731   2.534   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.237   1.622   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.518  -2.043   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.518  -3.583   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.851  -4.353   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.184  -4.353   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.174  -5.532   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.194  -5.532   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.677  -5.265   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.688  -6.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.829  -6.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.356  -4.730   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.366  -3.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.151  -3.818   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.850  -3.583   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.850  -2.043   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.517  -1.273   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8   21                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   20                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   11   21                                                       
CONECT   21   20    3   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂N₂O₄

Average Mass

306.3620 Da

Monoisotopic Mass

306.15796 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@]1(CC(C)C)N=C(O)[C@@](O)(CC2=CC=CC=C2)N=C1O

InChI Identifier

InChI=1S/C16H22N2O4/c1-11(2)9-16(22-3)14(20)17-15(21,13(19)18-16)10-12-7-5-4-6-8-12/h4-8,11,21H,9-10H2,1-3H3,(H,17,20)(H,18,19)/t15-,16-/m0/s1

InChI Key

NDEDJEICWCDGNY-HOTGVXAUSA-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
Lepista sordida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Dioxopiperazine
2,5-dioxopiperazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Benzenoid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Alkanolamine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen 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

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

28288962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54597430

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wako M, Kono H, Koyama K, Fujimaki T, Furuya N, Haro H: The Anatomical Position of Graf's Standard Plane and Its Relationship With Pelvic Morphology: A Computed Tomography-Based Study. Cureus. 2022 Jul 28;14(7):e27424. doi: 10.7759/cureus.27424. eCollection 2022 Jul. [PubMed:36051722 ]
Jayroe M, Aguilar DR, Porter A, Cima M, Chai S, Hayman K: Transmission Analysis of COVID-19 Outbreaks Associated with Places of Worship, Arkansas, May 2020-December 2020. J Relig Health. 2022 Sep 1. pii: 10.1007/s10943-022-01653-y. doi: 10.1007/s10943-022-01653-y. [PubMed:36050584 ]
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LOTUS database [Link]

Showing NP-Card for (3s,6s)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol (NP0191309)

MOL for NP0191309 ((3s,6s)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol)

3D MOL for NP0191309 ((3s,6s)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol)

3D SDF for NP0191309 ((3s,6s)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol)

3D-SDF for NP0191309 ((3s,6s)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol)

PDB for NP0191309 ((3s,6s)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol)

3D PDB for NP0191309 ((3s,6s)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol)

SMILES for NP0191309 ((3s,6s)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol)

INCHI for NP0191309 ((3s,6s)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol)

Structure for NP0191309 ((3s,6s)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol)

3D Structure for NP0191309 ((3s,6s)-3-benzyl-6-methoxy-6-(2-methylpropyl)pyrazine-2,3,5-triol)