NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-(3-{2-[(6s)-6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0241866)

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Record Information

Version

2.0

Created at

2022-09-07 02:03:01 UTC

Updated at

2022-09-07 02:03:02 UTC

NP-MRD ID

NP0241866

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-(3-{2-[(6s)-6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Description

Rosellin B belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. [(2r,3s,4s,5r,6s)-6-(3-{2-[(6s)-6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate is found in Mycena rosella. Based on a literature review very few articles have been published on Rosellin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204032D          

 53 57  0  0  1  0            999 V2000
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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 50 52  1  0  0  0  0
  6 52  1  0  0  0  0
 52 53  1  6  0  0  0
M  END

     RDKit          3D

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 36 30  1  0
 35 34  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  1
  8 60  1  6
 11 61  1  0
 14 62  1  1
 16 63  1  1
 17 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  6
 20 68  1  0
 21 69  1  1
 22 70  1  0
 23 71  1  6
 24 72  1  0
 25 73  1  0
 29 74  1  0
 33 75  1  0
 45 84  1  0
 44 82  1  0
 44 83  1  0
 43 80  1  0
 43 81  1  0
 38 76  1  1
 41 77  1  0
 41 78  1  0
 41 79  1  0
 47 85  1  0
 47 86  1  0
 48 87  1  1
 49 88  1  0
 50 89  1  1
 51 90  1  0
 52 91  1  6
 53 92  1  0
M  END


  Mrv1652309072204032D          

 53 57  0  0  1  0            999 V2000
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
   -2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  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    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    1.2375    0.0000 O   0  0  0  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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 12 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 27  1  4  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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 34 45  2  0  0  0  0
 26 46  2  0  0  0  0
 10 46  1  0  0  0  0
 46 47  1  0  0  0  0
  8 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
  6 52  1  0  0  0  0
 52 53  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0241866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(C(=O)C=C3N=C(O)C4=CCC[C@H](OC(C)=O)N4C3=O)=C2N)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H39N3O18/c1-11(37)48-10-20-24(41)26(43)28(45)32(53-20)51-18-7-13(50-31-27(44)25(42)23(40)19(9-36)52-31)6-14(22(18)33)17(39)8-15-30(47)35-16(29(46)34-15)4-3-5-21(35)49-12(2)38/h4,6-8,19-21,23-28,31-32,36,40-45H,3,5,9-10,33H2,1-2H3,(H,34,46)/t19-,20-,21+,23-,24-,25+,26+,27-,28-,31-,32-/m1/s1

> <INCHI_KEY>
PINKFKLAIDRZAC-SAWDJMNHSA-N

> <FORMULA>
C32H39N3O18

> <MOLECULAR_WEIGHT>
753.667

> <EXACT_MASS>
753.222861428

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.45257549801772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-(3-{2-[(6S)-6-(acetyloxy)-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_LOGP>
-3.0692702746666676

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.900756890013062

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.674420792462103

> <JCHEM_PKA_STRONGEST_BASIC>
3.0007380408421294

> <JCHEM_POLAR_SURFACE_AREA>
327.12

> <JCHEM_REFRACTIVITY>
172.92110000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-(3-{2-[(6S)-6-(acetyloxy)-1-hydroxy-4-oxo-6H,7H,8H-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.003   6.930   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0     -13.337   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      -6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -14.670   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   52                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   48                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   46                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   14   24                                                  
CONECT   24   23                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27   46                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   45                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   30   37                                                  
CONECT   37   36                                                            
CONECT   38   35   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   34                                                       
CONECT   46   26   10   47                                                  
CONECT   47   46                                                            
CONECT   48    8   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    6   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₉N₃O₁₈

Average Mass

753.6670 Da

Monoisotopic Mass

753.22286 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-(3-{2-[(6S)-6-(acetyloxy)-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-6-(3-{2-[(6S)-6-(acetyloxy)-1-hydroxy-4-oxo-6H,7H,8H-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@@H](OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(C(=O)C=C3N=C(O)C4=CCC[C@H](OC(C)=O)N4C3=O)=C2N)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C32H39N3O18/c1-11(37)48-10-20-24(41)26(43)28(45)32(53-20)51-18-7-13(50-31-27(44)25(42)23(40)19(9-36)52-31)6-14(22(18)33)17(39)8-15-30(47)35-16(29(46)34-15)4-3-5-21(35)49-12(2)38/h4,6-8,19-21,23-28,31-32,36,40-45H,3,5,9-10,33H2,1-2H3,(H,34,46)/t19-,20-,21+,23-,24-,25+,26+,27-,28-,31-,32-/m1/s1

InChI Key

PINKFKLAIDRZAC-SAWDJMNHSA-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
Mycena rosella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
Phenoxy compound
Aniline or substituted anilines
Aryl ketone
Phenol ether
Benzoyl
Benzenoid
Pyrazine
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Enone
Acryloyl-group
Secondary alcohol
Lactam
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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
logP	-3.1	ChemAxon
pKa (Strongest Acidic)	6.67	ChemAxon
pKa (Strongest Basic)	3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	327.12 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	172.92 m³·mol⁻¹	ChemAxon
Polarizability	71.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

139590284

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-(3-{2-[(6s)-6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0241866)

MOL for NP0241866 ([(2r,3s,4s,5r,6s)-6-(3-{2-[(6s)-6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D MOL for NP0241866 ([(2r,3s,4s,5r,6s)-6-(3-{2-[(6s)-6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D SDF for NP0241866 ([(2r,3s,4s,5r,6s)-6-(3-{2-[(6s)-6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D-SDF for NP0241866 ([(2r,3s,4s,5r,6s)-6-(3-{2-[(6s)-6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

PDB for NP0241866 ([(2r,3s,4s,5r,6s)-6-(3-{2-[(6s)-6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D PDB for NP0241866 ([(2r,3s,4s,5r,6s)-6-(3-{2-[(6s)-6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

SMILES for NP0241866 ([(2r,3s,4s,5r,6s)-6-(3-{2-[(6s)-6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

INCHI for NP0241866 ([(2r,3s,4s,5r,6s)-6-(3-{2-[(6s)-6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

Structure for NP0241866 ([(2r,3s,4s,5r,6s)-6-(3-{2-[(6s)-6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D Structure for NP0241866 ([(2r,3s,4s,5r,6s)-6-(3-{2-[(6s)-6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)