NP-MRD: Showing NP-Card for Dihydrosyringin (NP0072067)

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Record Information

Version

2.0

Created at

2022-04-28 17:26:51 UTC

Updated at

2022-04-28 17:26:51 UTC

NP-MRD ID

NP0072067

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dihydrosyringin

Description

Dihydrosyringin 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. Dihydrosyringin is found in Atractylodes lancea, Helichrysum arenarium, Salacia chinensis, Taraxacum formosanum, Taraxacum officinale, Taraxacum platycarpum and Taraxacum rubicundum. Dihydrosyringin was first documented in 2007 (PMID: 17727058). Based on a literature review a small amount of articles have been published on Dihydrosyringin (PMID: 31928353) (PMID: 22997824) (PMID: 31999211).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219262D          

 26 27  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  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   -2.8875    0.0000 C   0  0  1  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
    0.0000   -1.6500    0.0000 C   0  0  2  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 O   0  0  0  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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  6  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
    0.9771   -3.2902    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -2.2907    0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -1.1305    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -0.9913    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    0.1126    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    0.2377    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581   -0.3340   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   -0.1546   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816   -0.8702    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.1250   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    1.0044   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    2.0629   -1.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    3.1860   -1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -0.1159   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.2234   -0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    0.2045    0.1808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8132   -0.9327    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100   -0.7932    0.8862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7142   -2.2003    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -2.7364   -0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600   -0.1073   -0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2280   -0.1977   -0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522    1.3144   -0.2815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9522    1.9467   -1.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    1.2655   -0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3821    2.5300   -0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -2.9251    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -3.6885    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -4.1292    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -1.7871    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245    1.3166    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081   -0.2396    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713   -1.4127   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    0.2459   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028   -0.5143   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.9154   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -0.2744    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    1.9989   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    3.6969   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    3.8909   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    2.9016   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    0.6478    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900   -0.2076    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -2.8133    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7909   -2.0650    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -2.5823   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877   -0.5888   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6882    0.6766   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020    1.8704    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    2.8459   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    1.1476   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    2.4520    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  3  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  1
 18 43  1  1
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  6
 22 48  1  0
 23 49  1  1
 24 50  1  0
 25 51  1  6
 26 52  1  0
M  END


  Mrv1652304282219262D          

 26 27  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  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   -2.8875    0.0000 C   0  0  1  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
    0.0000   -1.6500    0.0000 C   0  0  2  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 O   0  0  0  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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  6  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0072067

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCCO)=CC(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h6-7,12-15,17-22H,3-5,8H2,1-2H3/t12-,13-,14+,15-,17+/m1/s1

> <INCHI_KEY>
NBCWSGSBMHILQP-GAGVYUBLSA-N

> <FORMULA>
C17H26O9

> <MOLECULAR_WEIGHT>
374.386

> <EXACT_MASS>
374.157682417

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.973255434180416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.9478500276666657

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195329172152888

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199812219854195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3774168059536933

> <JCHEM_POLAR_SURFACE_AREA>
138.07000000000002

> <JCHEM_REFRACTIVITY>
89.28159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

> <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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6   26                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   11   23                                                       
CONECT   23   22                                                            
CONECT   24    3                                                            
CONECT   25    2                                                            
CONECT   26    1                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆O₉

Average Mass

374.3860 Da

Monoisotopic Mass

374.15768 Da

IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(CCCO)=CC(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C17H26O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h6-7,12-15,17-22H,3-5,8H2,1-2H3/t12-,13-,14+,15-,17+/m1/s1

InChI Key

NBCWSGSBMHILQP-GAGVYUBLSA-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
Atractylodes lancea	LOTUS Database	35616633
Helichrysum arenarium	LOTUS Database	35616633
Salacia chinensis	LOTUS Database	35616633
Taraxacum formosanum	Plant	KNApSAcK
Taraxacum officinale	LOTUS Database	35616633
Taraxacum platycarpum	LOTUS Database	35616633
Taraxacum rubicundum	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
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.35	ALOGPS
logP	-0.95	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.28 m³·mol⁻¹	ChemAxon
Polarizability	37.97 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

C00031751

Chemspider ID

29418663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71720642

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Michalska K, Marciniuk J, Stojakowska A: A new sesquiterpenoid and further natural products from Taraxacum portentosum Kirschner & Stepanek, an endangered species. Nat Prod Res. 2021 Nov;35(21):4058-4062. doi: 10.1080/14786419.2020.1712389. Epub 2020 Jan 13. [PubMed:31928353 ]
Zhang Y, Guo F, Zeng P, Jia Q, Li Y, Zhu W, Chen K: [Phenolic components from Petasites tricholobus]. Zhongguo Zhong Yao Za Zhi. 2012 Jun;37(12):1782-7. [PubMed:22997824 ]
Ceccanti C, Landi M, Rocchetti G, Miras Moreno MB, Lucini L, Incrocci L, Pardossi A, Guidi L: Effect of cut on secondary metabolite profile in hydroponically-grown Rumex acetosa L. seedlings: a metabolomic approach. Nat Prod Res. 2021 Nov;35(21):4089-4093. doi: 10.1080/14786419.2020.1719490. Epub 2020 Jan 30. [PubMed:31999211 ]
Yang AM, Lu RH, Shi YP: [Chemical constituents from Pyrethrum tatsienense]. Zhong Yao Cai. 2007 May;30(5):546-8. [PubMed:17727058 ]

Showing NP-Card for Dihydrosyringin (NP0072067)

MOL for NP0072067 (Dihydrosyringin)

3D MOL for NP0072067 (Dihydrosyringin)

3D SDF for NP0072067 (Dihydrosyringin)

3D-SDF for NP0072067 (Dihydrosyringin)

PDB for NP0072067 (Dihydrosyringin)

3D PDB for NP0072067 (Dihydrosyringin)

SMILES for NP0072067 (Dihydrosyringin)

INCHI for NP0072067 (Dihydrosyringin)

Structure for NP0072067 (Dihydrosyringin)

3D Structure for NP0072067 (Dihydrosyringin)