NP-MRD: Showing NP-Card for acalyphin (NP0038028)

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Record Information

Version

2.0

Created at

2021-06-20 20:49:15 UTC

Updated at

2021-06-30 00:10:35 UTC

NP-MRD ID

NP0038028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acalyphin

Provided By

JEOL Database JEOL Logo

Description

Acalyphin belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Acalyphin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. acalyphin is found in Acalypha indica (Euphorbiaceae). acalyphin was first documented in 2008 (PMID: 18788476). Based on a literature review a small amount of articles have been published on acalyphin (PMID: 28223870) (PMID: 19157466).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122493D          

 45 46  0  0  0  0            999 V2000
    5.2022   -3.4453   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.8674   -1.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.4823   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -0.6310   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    0.8408   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    1.5175   -1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    1.3425   -1.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.7764   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    0.5064   -0.4596 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2012    1.1623   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -0.9772   -0.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6496   -1.0648   -2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.1754   -3.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -1.8966    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -1.5663    0.5178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6841   -0.5438    1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950   -0.1174    1.9966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3587    1.1213    2.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2703    2.1307    2.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -1.2679    2.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5397   -0.9014    3.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -2.4887    1.8462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8468   -3.6050    2.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6398   -4.0116   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
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  1 28  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    5.2022   -3.4453   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.8674   -1.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.4823   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -0.6310   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    0.8408   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    1.5175   -1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    1.3425   -1.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.7764   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    0.5064   -0.4596 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2012    1.1623   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -0.9772   -0.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6496   -1.0648   -2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8443   -1.8966    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6841   -0.5438    1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2163   -3.8946    0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3160    2.9665   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122493D          

 45 46  0  0  0  0            999 V2000
    5.2022   -3.4453   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.8674   -1.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.4823   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -0.6310   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    0.8408   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    1.5175   -1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    1.3425   -1.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.7764   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    0.5064   -0.4596 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6841   -0.5438    1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2163   -3.8946    0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0038028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2(C#N)C(OC([H])([H])[H])=C([H])C(=O)N(C([H])([H])[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13+,14-/m1/s1

> <INCHI_KEY>
QZRKNNXRNBTODR-JKTRLFLGSA-N

> <FORMULA>
C14H20N2O9

> <MOLECULAR_WEIGHT>
360.319

> <EXACT_MASS>
360.116880232

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.86604486748133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,6-tetrahydropyridine-3-carbonitrile

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-3.7615369980000004

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.28651996083538

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.47376749475719

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2759873084292277

> <JCHEM_POLAR_SURFACE_AREA>
172.94

> <JCHEM_REFRACTIVITY>
79.24680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-pyridine-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    5.2022   -3.4453   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.8674   -1.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.4823   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -0.6310   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    0.8408   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    1.5175   -1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    1.3425   -1.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.7764   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    0.5064   -0.4596 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2012    1.1623   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -0.9772   -0.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6496   -1.0648   -2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.1754   -3.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -1.8966    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -1.5663    0.5178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6841   -0.5438    1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950   -0.1174    1.9966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3587    1.1213    2.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    2.1307    2.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -1.2679    2.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5397   -0.9014    3.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -2.4887    1.8462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8468   -3.6050    2.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -2.8266    1.1956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2163   -3.8946    0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -3.1566   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871   -4.5331   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -3.1726   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596   -0.9555   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    3.1692   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    3.2974   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    2.9665   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902    0.4974    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    1.4439    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -1.2533   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    0.1876    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    1.5234    3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    0.8990    3.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    2.9320    2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -1.5344    3.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516   -1.7394    3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -2.3085    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -4.3774    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -3.2037    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -4.0116   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  0
 20 22  1  0
 22 24  1  0
 24 15  1  0
  4  3  2  0
  5  7  1  0
  7  9  1  0
  9 11  1  0
 11  3  1  0
  7  8  1  0
 20 21  1  0
  9 10  1  0
 11 12  1  6
 17 18  1  0
  5  6  2  0
  3  2  1  0
  2  1  1  0
 18 19  1  0
 12 13  3  0
 11 14  1  0
 22 23  1  0
 24 25  1  0
 15 14  1  0
 15 35  1  6
 20 40  1  1
 21 41  1  0
 25 45  1  0
 24 44  1  1
 17 36  1  6
 18 37  1  0
 18 38  1  0
 23 43  1  0
 22 42  1  6
 19 39  1  0
  4 29  1  0
  9 33  1  1
  8 30  1  0
  8 31  1  0
  8 32  1  0
 10 34  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.202  -3.445  -1.535  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.932  -2.867  -1.253  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.821  -1.482  -1.238  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.845  -0.631  -1.429  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.680   0.841  -1.495  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.635   1.518  -1.861  0.00  0.00           O+0
HETATM    7  N   UNK     0       3.446   1.343  -1.148  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.215   2.776  -1.226  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.468   0.506  -0.460  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.201   1.162  -0.519  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.394  -0.977  -0.970  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.650  -1.065  -2.254  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.049  -1.175  -3.244  0.00  0.00           N+0
HETATM   14  O   UNK     0       1.844  -1.897   0.016  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.553  -1.566   0.518  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.684  -0.544   1.496  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.595  -0.117   1.997  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.359   1.121   2.862  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.270   2.131   2.055  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.246  -1.268   2.769  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.540  -0.901   3.248  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.366  -2.489   1.846  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.847  -3.605   2.611  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.022  -2.827   1.196  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.216  -3.895   0.259  0.00  0.00           O+0
HETATM   26  H   UNK     0       5.551  -3.157  -2.532  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.087  -4.533  -1.520  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.934  -3.173  -0.768  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.860  -0.956  -1.624  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.085   3.169  -0.213  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.052   3.297  -1.699  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.316   2.966  -1.819  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.790   0.497   0.591  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.990   1.444   0.399  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.103  -1.253  -0.304  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.222   0.188   1.147  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.299   1.523   3.251  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.319   0.899   3.692  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.311   2.932   2.609  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.639  -1.534   3.643  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.952  -1.739   3.544  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.129  -2.309   1.078  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.763  -4.377   2.015  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.673  -3.204   1.957  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.640  -4.012  -0.200  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3    4   11    2                                                  
CONECT    4    5    3   29                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    9    8                                                  
CONECT    8    7   30   31   32                                             
CONECT    9    7   11   10   33                                             
CONECT   10    9   34                                                       
CONECT   11    9    3   12   14                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   16   24   14   35                                             
CONECT   16   15   17                                                       
CONECT   17   16   20   18   36                                             
CONECT   18   17   19   37   38                                             
CONECT   19   18   39                                                       
CONECT   20   17   22   21   40                                             
CONECT   21   20   41                                                       
CONECT   22   20   24   23   42                                             
CONECT   23   22   43                                                       
CONECT   24   22   15   25   44                                             
CONECT   25   24   45                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   15                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

RDKit          3D

45 46  0  0  0  0  0  0  0  0999 V2000
    5.2022   -3.4453   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.8674   -1.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.4823   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -0.6310   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    0.8408   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    1.5175   -1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    1.3425   -1.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.7764   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    0.5064   -0.4596 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2012    1.1623   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -0.9772   -0.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6496   -1.0648   -2.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.1754   -3.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -1.8966    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -1.5663    0.5178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6841   -0.5438    1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950   -0.1174    1.9966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3587    1.1213    2.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    2.1307    2.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -1.2679    2.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5397   -0.9014    3.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -2.4887    1.8462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8468   -3.6050    2.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -2.8266    1.1956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2163   -3.8946    0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -3.1566   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871   -4.5331   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -3.1726   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596   -0.9555   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    3.1692   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    3.2974   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    2.9665   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902    0.4974    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    1.4439    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -1.2533   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    0.1876    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    1.5234    3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    0.8990    3.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    2.9320    2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -1.5344    3.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516   -1.7394    3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -2.3085    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -4.3774    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -3.2037    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -4.0116   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  0
 20 22  1  0
 22 24  1  0
 24 15  1  0
  4  3  2  0
  5  7  1  0
  7  9  1  0
  9 11  1  0
 11  3  1  0
  7  8  1  0
 20 21  1  0
  9 10  1  0
 11 12  1  6
 17 18  1  0
  5  6  2  0
  3  2  1  0
  2  1  1  0
 18 19  1  0
 12 13  3  0
 11 14  1  0
 22 23  1  0
 24 25  1  0
 15 14  1  0
 15 35  1  6
 20 40  1  1
 21 41  1  0
 25 45  1  0
 24 44  1  1
 17 36  1  6
 18 37  1  0
 18 38  1  0
 23 43  1  0
 22 42  1  6
 19 39  1  0
  4 29  1  0
  9 33  1  1
  8 30  1  0
  8 31  1  0
  8 32  1  0
 10 34  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

View in JSmol

Synonyms

Value	Source
3-(beta-D-Glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-pyridinecarbonitrile	ChEBI
3-(b-D-Glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-pyridinecarbonitrile	Generator
3-(Β-D-glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-pyridinecarbonitrile	Generator

Chemical Formula

C₁₄H₂₀N₂O₉

Average Mass

360.3190 Da

Monoisotopic Mass

360.11688 Da

IUPAC Name

(2S,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,6-tetrahydropyridine-3-carbonitrile

Traditional Name

(2S,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-pyridine-3-carbonitrile

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2(C#N)C(OC([H])([H])[H])=C([H])C(=O)N(C([H])([H])[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13+,14-/m1/s1

InChI Key

QZRKNNXRNBTODR-JKTRLFLGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acalypha indica	JEOL database	Hungeling, M., et al, Phytochemistry 70, 270 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Cyanogenic glycosides

Alternative Parents

Substituents

Cyanogenic glycoside
Hexose monosaccharide
O-glycosyl compound
Hydropyridine
Monosaccharide
Oxane
Vinylogous ester
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary alcohol
Alkanolamine
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Carbonitrile
Nitrile
Acetal
Polyol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organonitrogen compound
Primary alcohol
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:2372 )
delta-lactam (CHEBI:2372 )
tetrahydropyridine (CHEBI:2372 )
aliphatic nitrile (CHEBI:2372 )
enol ether (CHEBI:2372 )
Cyanogenic glucosides derived from other origin (C08324 )

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	-1.2	ALOGPS
logP	-3.8	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	11.47	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.94 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.25 m³·mol⁻¹	ChemAxon
Polarizability	33.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

C00001436

Chemspider ID

26163763

KEGG Compound ID

C08324

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

2372

Good Scents ID

Not Available

References

General References

Fawzy GA, Al-Taweel AM, Perveen S, Khan SI, Al-Omary FA: Bioactivity and chemical characterization of Acalypha fruticosa Forssk. growing in Saudi Arabia. Saudi Pharm J. 2017 Jan;25(1):104-109. doi: 10.1016/j.jsps.2016.05.004. Epub 2016 May 24. [PubMed:28223870 ]
Hungeling M, Lechtenberg M, Fronczek FR, Nahrstedt A: Cyanogenic and non-cyanogenic pyridone glucosides from Acalypha indica (Euphorbiaceae). Phytochemistry. 2009 Jan;70(2):270-7. doi: 10.1016/j.phytochem.2008.12.011. Epub 2009 Jan 20. [PubMed:19157466 ]
Nirmal N, Praba GO, Velmurugan D: Modeling studies on phospholipase A2-inhibitor complexes. Indian J Biochem Biophys. 2008 Aug;45(4):256-62. [PubMed:18788476 ]
Hungeling, M., et al. (2009). Hungeling, M., et al, Phytochemistry 70, 270 (2009). Phytochem..

Showing NP-Card for acalyphin (NP0038028)

MOL for NP0038028 (acalyphin)

3D MOL for NP0038028 (acalyphin)

3D SDF for NP0038028 (acalyphin)

3D-SDF for NP0038028 (acalyphin)

PDB for NP0038028 (acalyphin)

3D PDB for NP0038028 (acalyphin)

SMILES for NP0038028 (acalyphin)

INCHI for NP0038028 (acalyphin)

Structure for NP0038028 (acalyphin)

3D Structure for NP0038028 (acalyphin)