NP-MRD: Showing NP-Card for 2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol (NP0237198)

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Record Information

Version

2.0

Created at

2022-09-06 20:16:19 UTC

Updated at

2022-09-06 20:16:20 UTC

NP-MRD ID

NP0237198

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol

Description

2-{4-[(5-{3,5-Dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-4-(hydroxymethyl)oxolan-3-yl)methyl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol is found in Parsonsia alboflavescens. 2-{4-[(5-{3,5-Dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-4-(hydroxymethyl)oxolan-3-yl)methyl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505572D          

 50 54  0  0  0  0            999 V2000
   -5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -2.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308   -2.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -4.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -5.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618   -6.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9739   -4.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7944   -4.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1299   -3.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0998   -5.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4286   -6.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1232   -5.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877   -6.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4669   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  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
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 27  1  0  0  0  0
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 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 14 34  1  0  0  0  0
  5 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
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    6.5315   -3.6564    2.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6605   -3.3133    1.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6931   -4.6914    1.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7611   -1.6671    0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 16 13  1  0
 26 18  1  0
 32  9  1  0
 35  5  1  0
 49 41  1  0
 15 62  1  0
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 15 64  1  0
 12 61  1  0
 10 59  1  0
 10 60  1  0
  9 58  1  1
  8 56  1  0
  8 57  1  0
  6 55  1  6
 32 80  1  1
 33 81  1  0
 33 82  1  0
 34 83  1  0
  4 54  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 41 88  1  6
 43 89  1  1
 44 90  1  0
 44 91  1  0
 44 92  1  0
 45 93  1  6
 46 94  1  0
 47 95  1  1
 48 96  1  0
 49 97  1  6
 50 98  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 35 84  1  0
 31 79  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 18 65  1  1
 20 66  1  1
 21 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  1
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 24 72  1  1
 25 73  1  0
 26 74  1  1
 27 75  1  0
M  END


  Mrv1533004251505572D          

 50 54  0  0  0  0            999 V2000
   -5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -2.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308   -2.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -4.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -5.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618   -6.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -4.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178   -5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6383   -5.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739   -4.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7944   -4.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1299   -3.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2793   -5.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0998   -5.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9437   -5.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4286   -6.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1232   -5.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877   -6.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685   -3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890   -3.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245   -3.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836   -3.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    1.8777    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
  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
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 14 34  1  0  0  0  0
  5 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237198

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC2COC(C2CO)C2=CC(OC)=C(OC3OC(C)C(O)C(O)C3O)C(OC)=C2)=CC(OC)=C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O16/c1-14-24(36)26(38)28(40)33(47-14)49-31-20(42-3)8-16(9-21(31)43-4)7-18-13-46-30(19(18)12-35)17-10-22(44-5)32(23(11-17)45-6)50-34-29(41)27(39)25(37)15(2)48-34/h8-11,14-15,18-19,24-30,33-41H,7,12-13H2,1-6H3

> <INCHI_KEY>
JRXDFKKGTNYPDG-UHFFFAOYSA-N

> <FORMULA>
C34H48O16

> <MOLECULAR_WEIGHT>
712.742

> <EXACT_MASS>
712.294235466

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.39620556804189

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
-0.45234846966666686

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.443570953121988

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91217724193509

> <JCHEM_PKA_STRONGEST_BASIC>
-2.639333518651269

> <JCHEM_POLAR_SURFACE_AREA>
224.67999999999995

> <JCHEM_REFRACTIVITY>
171.32140000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0     -10.470   4.275   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.137   3.505   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.137   1.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.803   1.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.803  -0.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.469  -1.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.469  -2.655   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.223  -3.560   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.699  -5.025   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.239  -5.025   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.715  -3.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.180  -3.084   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.324  -4.115   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.144  -6.271   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.518  -7.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.423  -8.923   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.797 -10.330   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.702 -11.576   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.955  -8.762   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.860 -10.008   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -12.392  -9.847   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -13.018  -8.441   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -14.549  -8.280   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.176  -6.873   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -15.455  -9.525   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -16.986  -9.364   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -14.828 -10.932   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -15.733 -12.178   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -13.297 -11.093   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -12.670 -12.500   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.581  -7.356   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -12.113  -7.195   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -12.739  -5.788   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.676  -6.110   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.137  -1.115   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.470  -0.345   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -11.804  -1.115   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -11.804  -2.655   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.470   1.195   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.804   1.965   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -13.138   1.195   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -13.138  -0.345   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -14.471  -1.115   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.471  -2.655   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -15.805  -0.345   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -17.139  -1.115   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -15.805   1.195   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -17.139   1.965   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -14.471   1.965   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -14.471   3.505   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   10   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   21   30                                                  
CONECT   30   29                                                            
CONECT   31   19   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   14                                                       
CONECT   35    5   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36    3   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   41   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈O₁₆

Average Mass

712.7420 Da

Monoisotopic Mass

712.29424 Da

IUPAC Name

2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol

Traditional Name

2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2COC(C2CO)C2=CC(OC)=C(OC3OC(C)C(O)C(O)C3O)C(OC)=C2)=CC(OC)=C1OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C34H48O16/c1-14-24(36)26(38)28(40)33(47-14)49-31-20(42-3)8-16(9-21(31)43-4)7-18-13-46-30(19(18)12-35)17-10-22(44-5)32(23(11-17)45-6)50-34-29(41)27(39)25(37)15(2)48-34/h8-11,14-15,18-19,24-30,33-41H,7,12-13H2,1-6H3

InChI Key

JRXDFKKGTNYPDG-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
Parsonsia alboflavescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Methoxyphenol
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Resorcinol
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ether
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.86	ALOGPS
logP	-0.45	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	224.68 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	171.32 m³·mol⁻¹	ChemAxon
Polarizability	73.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

14309776

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-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol (NP0237198)

MOL for NP0237198 (2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol)

3D MOL for NP0237198 (2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol)

3D SDF for NP0237198 (2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol)

3D-SDF for NP0237198 (2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol)

PDB for NP0237198 (2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol)

3D PDB for NP0237198 (2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol)

SMILES for NP0237198 (2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol)

INCHI for NP0237198 (2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol)

Structure for NP0237198 (2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol)

3D Structure for NP0237198 (2-{4-[4-({3,5-dimethoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}-6-methyloxane-3,4,5-triol)