NP-MRD: Showing NP-Card for Pteroside M (NP0064512)

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Record Information

Version

2.0

Created at

2022-04-28 08:43:54 UTC

Updated at

2022-04-28 08:43:54 UTC

NP-MRD ID

NP0064512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pteroside M

Description

Pteroside M belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Pteroside M is found in Onychium japonicum and Pteridium aquilinum . Based on a literature review very few articles have been published on Pteroside M.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282210432D          

 28 30  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  1  0  0  0
  3 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 21 26  1  6  0  0  0
 20 27  1  1  0  0  0
 19 28  1  6  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.9610   -1.7814    2.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -1.1465    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -0.9762    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739   -1.4101    2.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -0.4025    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    0.0075   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -0.1494   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    0.3297   -1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794   -0.7267    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -0.8652    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    0.1587    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -0.0256    1.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    0.1166    0.7113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6104    1.1775    0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3041    1.1975   -0.3908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8004    2.5674   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715    3.0928    0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243    0.1750   -0.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7435   -0.2348   -1.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242   -0.9817    0.4774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3519   -0.8742    1.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -1.1360    0.3216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2085   -1.4637   -1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    0.5736   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    0.7919   -3.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    0.8499   -1.4829 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4718    0.6018   -2.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -0.1334   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   -1.9696    2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -1.1166    3.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -2.7125    2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -1.8325    3.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    0.8165   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    1.1378   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -0.4522   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -0.8574   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.8699    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    1.1506    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    0.2077    2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    0.3951   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    0.8820   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    3.2410   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3408    2.4643   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592    3.3721    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010    0.6293    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    0.4661   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769   -1.8996    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062   -0.2125    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -2.0170    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -2.0590   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    1.9078   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183    1.5453   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005   -0.2371   -3.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    0.3416   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2122    0.4071    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.0611   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 28  1  0
 28  5  1  0
  5  3  2  0
  3  4  1  0
  3  2  1  0
  2  1  1  0
  2  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6 24  1  0
 24 25  2  0
 24 26  1  0
  6  5  1  0
 22 13  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 26 51  1  1
 28 55  1  0
 28 56  1  0
  4 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  6
 15 41  1  6
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  1
 19 46  1  0
 20 47  1  6
 21 48  1  0
 22 49  1  1
 23 50  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
M  END


  Mrv1652304282210432D          

 28 30  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  1  0  0  0
  3 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 21 26  1  6  0  0  0
 20 27  1  1  0  0  0
 19 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0064512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC2=C(O)C(C)=C(CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O8/c1-8-6-12-14(15(8)22)9(2)11(10(3)16(12)23)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h8,13,17-21,23-26H,4-7H2,1-3H3/t8-,13-,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
TZNGMDRFTMPTMK-TUEQGGBMSA-N

> <FORMULA>
C20H28O8

> <MOLECULAR_WEIGHT>
396.436

> <EXACT_MASS>
396.178417862

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.91978780662811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-4-hydroxy-2,5,7-trimethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.8532955306666663

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.211918323054043

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.596694813791107

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834118809577

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
100.34769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-hydroxy-2,5,7-trimethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydroinden-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.925   6.693   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.592  12.853   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.925  12.853   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.258  11.313   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.258   8.233   0.000  0.00  0.00           O+0
CONECT    1    2    6   15                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10    4                                                       
CONECT   12   10                                                            
CONECT   13    3                                                            
CONECT   14    2                                                            
CONECT   15    1   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21                                                            
CONECT   27   20                                                            
CONECT   28   19                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₈

Average Mass

396.4360 Da

Monoisotopic Mass

396.17842 Da

IUPAC Name

(2R)-4-hydroxy-2,5,7-trimethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one

Traditional Name

(2R)-4-hydroxy-2,5,7-trimethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydroinden-1-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC2=C(O)C(C)=C(CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)=C2C1=O

InChI Identifier

InChI=1S/C20H28O8/c1-8-6-12-14(15(8)22)9(2)11(10(3)16(12)23)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h8,13,17-21,23-26H,4-7H2,1-3H3/t8-,13-,17-,18+,19-,20-/m1/s1

InChI Key

TZNGMDRFTMPTMK-TUEQGGBMSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Onychium japonicum	Plant	KNApSAcK
Pteridium aquilinum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
Indanone
O-glycosyl compound
Indane
Aryl ketone
Aryl alkyl ketone
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxide
Aldehyde
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	0.05	ALOGPS
logP	0.85	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.35 m³·mol⁻¹	ChemAxon
Polarizability	41.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00021508

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

102090488

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pteroside M (NP0064512)

MOL for NP0064512 (Pteroside M)

3D MOL for NP0064512 (Pteroside M)

3D SDF for NP0064512 (Pteroside M)

3D-SDF for NP0064512 (Pteroside M)

PDB for NP0064512 (Pteroside M)

3D PDB for NP0064512 (Pteroside M)

SMILES for NP0064512 (Pteroside M)

INCHI for NP0064512 (Pteroside M)

Structure for NP0064512 (Pteroside M)

3D Structure for NP0064512 (Pteroside M)