NP-MRD: Showing NP-Card for 2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol (NP0228097)

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Record Information

Version

2.0

Created at

2022-09-06 07:37:48 UTC

Updated at

2022-09-06 07:37:48 UTC

NP-MRD ID

NP0228097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol

Description

2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol 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. 2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol is found in Arabidopsis thaliana, Balanophora fungosa, Balanophora harlandii, Balanophora japonica, Balanophora laxiflora, Broussonetia papyrifera, Camellia crassicolumna, Cardiocrinum cordatum, Citrus limon, Codonopsis cordifolioidea, Daphne oleoides, Echinacea purpurea, Eleutherococcus senticosus, Fagus grandifolia, Fagus sylvatica, Itoa orientalis, Linum album, Linum flavum, Osmanthus armatus, Phellodendron amurense, Phillyrea latifolia, Picea glauca, Prunus domestica, Rhodiola crenulata, Salacia chinensis, Stachys byzantina, Syringa reticulata, Syringa vulgaris, Wedelia prostrata and Zantedeschia aethiopica. 2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
   -2.1407   -2.0002    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421   -1.3716    0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -0.2822    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    0.2015    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    1.2800   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687    1.8056   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468    1.2788   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    1.8273   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195    2.2277    1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    1.9209   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    1.4534   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    0.3461   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -0.0487   -0.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -1.0299    0.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5479   -0.4261    0.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.1599    0.2535 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3576    1.0624    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    2.0659    1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -0.9824   -0.2264 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6912   -0.5481   -0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -1.6718   -1.2988 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7183   -0.8338   -2.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -1.9876   -0.9215 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2268   -3.3076   -0.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   -2.7948    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   -2.5200    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -1.2913    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148   -0.3114    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982    2.6709   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134    0.4374    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4001    1.0025   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7745    2.7043   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3825    2.1394    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    2.7673   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    1.9483   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -1.6566    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    0.7445   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    0.4437    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    1.5320    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    2.8827    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -1.7211    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165   -0.6025   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455   -2.5900   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979   -1.0427   -3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -1.9524   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566   -3.9297   -1.1309 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  2  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  3  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  1
 16 37  1  6
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  1
 20 42  1  0
 21 43  1  6
 22 44  1  0
 23 45  1  6
 24 46  1  0
M  END


  Mrv0541 04121517472D          

 24 25  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 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
    1.4289   -1.6500    0.0000 C   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
    0.7145   -3.7125    0.0000 C   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
    0.0000   -4.9500    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CCO)=CC=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3

> <INCHI_KEY>
SFLMUHDGSQZDOW-UHFFFAOYSA-N

> <FORMULA>
C16H22O8

> <MOLECULAR_WEIGHT>
342.344

> <EXACT_MASS>
342.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.49854168320802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.9134929586666661

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194585346172172

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199850891587376

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5263612950507337

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
83.78100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    3   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   14   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂O₈

Average Mass

342.3440 Da

Monoisotopic Mass

342.13147 Da

IUPAC Name

2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CCO)=CC=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3

InChI Key

SFLMUHDGSQZDOW-UHFFFAOYSA-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
Arabidopsis thaliana	LOTUS Database	35616633
Balanophora fungosa	LOTUS Database	35616633
Balanophora harlandii	LOTUS Database	35616633
Balanophora japonica	LOTUS Database	35616633
Balanophora laxiflora	LOTUS Database	35616633
Broussonetia papyrifera	LOTUS Database	35616633
Camellia crassicolumna	LOTUS Database	35616633
Cardiocrinum cordatum	LOTUS Database	35616633
Citrus limon	LOTUS Database	35616633
Codonopsis cordifolioidea	LOTUS Database	35616633
Daphne oleoides	LOTUS Database	35616633
Echinacea purpurea	LOTUS Database	35616633
Eleutherococcus senticosus	LOTUS Database	35616633
Fagus grandifolia	LOTUS Database	35616633
Fagus sylvatica	LOTUS Database	35616633
Itoa orientalis	LOTUS Database	35616633
Linum album	LOTUS Database	35616633
Linum flavum	LOTUS Database	35616633
Osmanthus armatus	LOTUS Database	35616633
Phellodendron amurense	LOTUS Database	35616633
Phillyrea latifolia	LOTUS Database	35616633
Picea glauca	LOTUS Database	35616633
Prunus domestica	LOTUS Database	35616633
Rhodiola crenulata	LOTUS Database	35616633
Salacia chinensis	LOTUS Database	35616633
Stachys byzantina	LOTUS Database	35616633
Syringa reticulata	LOTUS Database	35616633
Syringa vulgaris	LOTUS Database	35616633
Wedelia prostrata	LOTUS Database	35616633
Zantedeschia aethiopica	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
Cinnamyl alcohol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Ether
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-1777 )

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	-0.36	ALOGPS
logP	-0.91	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.78 m³·mol⁻¹	ChemAxon
Polarizability	34.5 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3496897

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol (NP0228097)

MOL for NP0228097 (2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol)

3D MOL for NP0228097 (2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol)

3D SDF for NP0228097 (2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol)

3D-SDF for NP0228097 (2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol)

PDB for NP0228097 (2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol)

3D PDB for NP0228097 (2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol)

SMILES for NP0228097 (2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol)

INCHI for NP0228097 (2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol)

Structure for NP0228097 (2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol)

3D Structure for NP0228097 (2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenoxy]oxane-3,4,5-triol)