NP-MRD: Showing NP-Card for Iriflophenone 3-C-beta-D-glucopyranoside (NP0140172)

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Record Information

Version

2.0

Created at

2022-06-29 20:49:21 UTC

Updated at

2022-06-29 20:49:21 UTC

NP-MRD ID

NP0140172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Iriflophenone 3-C-beta-D-glucopyranoside

Description

Iriflophenone 3-C-glucoside 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. Iriflophenone 3-C-beta-D-glucopyranoside is found in Aquilaria sinensis. Iriflophenone 3-C-beta-D-glucopyranoside was first documented in 2017 (PMID: 28587985). Based on a literature review a small amount of articles have been published on Iriflophenone 3-C-glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222492D          

 29 31  0  0  1  0            999 V2000
    2.8579   -4.1250    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
    2.1434   -5.3625    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   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
    0.7145   -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
    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434    2.0625    0.0000 O   0  0  0  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
   -0.7145    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
   -0.7145   -1.2375    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
    2.1434   -6.1875    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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 13  1  1  0  0  0
 16 17  1  0  0  0  0
 17 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
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 17 26  1  6  0  0  0
 12 27  1  0  0  0  0
 10 28  1  0  0  0  0
  3 29  1  0  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.7926   -0.2763   -0.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -0.9286   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -1.5520   -2.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -2.0905   -2.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -2.6645   -3.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -2.7108   -4.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724   -3.2914   -6.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -2.1838   -5.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -1.5970   -4.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -0.9342   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -1.8292   -1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -2.7919   -2.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -1.8336   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -0.9046   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -0.9690    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    0.0239    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    0.9962    1.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6531    1.8219    1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    2.6972    2.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4227    3.9032    2.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    3.6235    3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    2.0186    3.8859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6728    2.6308    4.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    0.6064    3.5820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8480   -0.2363    3.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    0.5423    2.1457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6861    1.3513    2.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    0.0005   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    0.8713    0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -2.0838   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296   -3.0680   -3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -3.2875   -6.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -2.2197   -6.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -1.1588   -4.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -3.4300   -3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -2.5628   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413   -0.7249    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    1.7601    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    3.0903    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    4.5700    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    4.5064    3.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    2.6667    3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.0290    4.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    3.5538    4.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    0.1808    4.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -0.8484    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.5575    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    1.7093    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    1.5816    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 24 22  1  0
 22 23  1  0
 17 16  1  0
 16 28  2  0
 28 29  1  0
 28 10  1  0
 10  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 22 19  1  0
 14 16  1  0
  9  3  1  0
 21 42  1  0
 20 40  1  0
 20 41  1  0
 19 39  1  6
 17 38  1  6
 26 47  1  6
 27 48  1  0
 24 45  1  1
 25 46  1  0
 22 43  1  1
 23 44  1  0
 29 49  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
M  END


  Mrv1652306292222492D          

 29 31  0  0  1  0            999 V2000
    2.8579   -4.1250    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
    2.1434   -5.3625    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   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
    0.7145   -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
    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434    2.0625    0.0000 O   0  0  0  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
   -0.7145    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
   -0.7145   -1.2375    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
    2.1434   -6.1875    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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 13  1  1  0  0  0
 16 17  1  0  0  0  0
 17 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
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 17 26  1  6  0  0  0
 12 27  1  0  0  0  0
 10 28  1  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C(C(=O)C2=CC=C(O)C=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O10/c20-6-11-15(25)17(27)18(28)19(29-11)13-10(23)5-9(22)12(16(13)26)14(24)7-1-3-8(21)4-2-7/h1-5,11,15,17-23,25-28H,6H2/t11-,15-,17+,18-,19+/m1/s1

> <INCHI_KEY>
BZYKNVLTMWYEFA-ZJKJAXBQSA-N

> <FORMULA>
C19H20O10

> <MOLECULAR_WEIGHT>
408.359

> <EXACT_MASS>
408.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59236839267352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.7610166616666663

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.611215212154513

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.63967661069637

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926269438296

> <JCHEM_POLAR_SURFACE_AREA>
188.14

> <JCHEM_REFRACTIVITY>
97.67539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   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
HETATM   27  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17   21                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   17                                                            
CONECT   27   12                                                            
CONECT   28   10                                                            
CONECT   29    3                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₁₀

Average Mass

408.3590 Da

Monoisotopic Mass

408.10565 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C(C(=O)C2=CC=C(O)C=C2)=C(O)C=C1O

InChI Identifier

InChI=1S/C19H20O10/c20-6-11-15(25)17(27)18(28)19(29-11)13-10(23)5-9(22)12(16(13)26)14(24)7-1-3-8(21)4-2-7/h1-5,11,15,17-23,25-28H,6H2/t11-,15-,17+,18-,19+/m1/s1

InChI Key

BZYKNVLTMWYEFA-ZJKJAXBQSA-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
Aquilaria sinensis	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
Benzophenone
Diphenylmethane
Aryl-phenylketone
C-glycosyl compound
Phloroglucinol derivative
Benzenetriol
Benzoyl
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Polyol
Ether
Primary alcohol
Organic oxide
Hydrocarbon derivative
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

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

160291

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

184358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Henc I, Kokotkiewicz A, Luczkiewicz P, Bryl E, Luczkiewicz M, Witkowski JM: Naturally occurring xanthone and benzophenone derivatives exert significant anti-proliferative and proapoptotic effects in vitro on synovial fibroblasts and macrophages from rheumatoid arthritis patients. Int Immunopharmacol. 2017 Aug;49:148-154. doi: 10.1016/j.intimp.2017.05.034. Epub 2017 Jun 3. [PubMed:28587985 ]

Showing NP-Card for Iriflophenone 3-C-beta-D-glucopyranoside (NP0140172)

MOL for NP0140172 (Iriflophenone 3-C-beta-D-glucopyranoside)

3D MOL for NP0140172 (Iriflophenone 3-C-beta-D-glucopyranoside)

3D SDF for NP0140172 (Iriflophenone 3-C-beta-D-glucopyranoside)

3D-SDF for NP0140172 (Iriflophenone 3-C-beta-D-glucopyranoside)

PDB for NP0140172 (Iriflophenone 3-C-beta-D-glucopyranoside)

3D PDB for NP0140172 (Iriflophenone 3-C-beta-D-glucopyranoside)

SMILES for NP0140172 (Iriflophenone 3-C-beta-D-glucopyranoside)

INCHI for NP0140172 (Iriflophenone 3-C-beta-D-glucopyranoside)

Structure for NP0140172 (Iriflophenone 3-C-beta-D-glucopyranoside)

3D Structure for NP0140172 (Iriflophenone 3-C-beta-D-glucopyranoside)