NP-MRD: Showing NP-Card for 2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0305511)

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Record Information

Version

2.0

Created at

2022-09-10 21:24:39 UTC

Updated at

2022-09-10 21:24:39 UTC

NP-MRD ID

NP0305511

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-[4-Hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)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-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Pyrola japonica. 2-[4-Hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)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


  Mrv1533004191518022D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000   -1.6500    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
    0.7145   -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
    1.4289   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   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
    2.8579   -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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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
   -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
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -4.9500    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
   -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
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  2  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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -0.6106   -4.7190    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -3.3171    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -2.3507    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -1.0733    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -0.1126   -0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -0.1660    0.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5982    0.1165   -1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    0.6014   -1.1447 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7840   -0.5426   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886   -0.1184   -1.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    1.2666    0.0448 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0997    2.6247    0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    0.6485    1.3534 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2353   -0.7123    1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.7401    1.2407 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0276    2.0347    0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -0.7123   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    0.6867   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.7538   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662    2.1199   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4930    2.0106   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    3.1436    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    2.5457   -2.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -1.6931    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563   -2.9749    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -3.9523    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149   -5.4307    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -4.9517    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -4.8351    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -2.6771    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -1.1844    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    1.3257   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -1.3643   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -0.9840   -2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6798   -0.5514   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250    1.1961    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    3.0067   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    1.2023    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -1.0465    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    0.3974    2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    2.0804   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    0.9999   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    1.3336    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    0.0526   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    0.5179    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147    1.2502   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9589    2.9754   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8355    1.5610   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    2.7064    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028    4.0379   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    3.3178    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    3.3841   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545   -1.4574   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -3.7108    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 17 24  1  0
 24 25  2  0
 25 26  1  0
 25  2  1  0
 15  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  1
  8 32  1  6
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  6
 12 37  1  0
 13 38  1  1
 14 39  1  0
 15 40  1  1
 16 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
M  END


  Mrv1533004191518022D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000   -1.6500    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
    0.7145   -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
    1.4289   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   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
    2.8579   -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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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
   -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
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -4.9500    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
   -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
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  2  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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305511

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(CCC(C)(C)O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O8/c1-9-6-12(10(7-11(9)20)4-5-18(2,3)24)25-17-16(23)15(22)14(21)13(8-19)26-17/h6-7,13-17,19-24H,4-5,8H2,1-3H3

> <INCHI_KEY>
UNIMICAKKSOXHS-UHFFFAOYSA-N

> <FORMULA>
C18H28O8

> <MOLECULAR_WEIGHT>
372.414

> <EXACT_MASS>
372.178417862

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.57309099453458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
0.2745002643333332

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.204370767347918

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.261987902144256

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6304055586154345

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
92.4343

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.207  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.127  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17   25                                                       
CONECT   25   24    2   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₈O₈

Average Mass

372.4140 Da

Monoisotopic Mass

372.17842 Da

IUPAC Name

2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(CCC(C)(C)O)C=C1O

InChI Identifier

InChI=1S/C18H28O8/c1-9-6-12(10(7-11(9)20)4-5-18(2,3)24)25-17-16(23)15(22)14(21)13(8-19)26-17/h6-7,13-17,19-24H,4-5,8H2,1-3H3

InChI Key

UNIMICAKKSOXHS-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
Pyrola japonica	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
Hexose monosaccharide
O-glycosyl compound
4-alkoxyphenol
Phenoxy compound
O-cresol
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Tertiary alcohol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
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	-0.12	ALOGPS
logP	0.27	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	10.26	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.43 m³·mol⁻¹	ChemAxon
Polarizability	38.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

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

72962288

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0305511)

MOL for NP0305511 (2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0305511 (2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0305511 (2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0305511 (2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0305511 (2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0305511 (2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0305511 (2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0305511 (2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0305511 (2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0305511 (2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)