NP-MRD: Showing NP-Card for [4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0253522)

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Record Information

Version

2.0

Created at

2022-09-07 17:24:53 UTC

Updated at

2022-09-07 17:24:53 UTC

NP-MRD ID

NP0253522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

[4,5-Dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. [4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Brucea javanica. [4,5-Dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514182D          

 63 68  0  0  0  0            999 V2000
  -14.1827   -4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4682   -3.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7538   -4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0393   -3.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3248   -4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6104   -3.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8959   -4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -3.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -3.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -4.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -3.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3235   -3.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -3.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4656   -5.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -5.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3693   -6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9341   -8.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3889  -10.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3235   -6.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -5.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -5.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3248   -6.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0393   -5.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7538   -5.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4682   -5.5473    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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 28 36  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  2  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
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 12 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 49 47  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 56 59  2  0  0  0  0
 51 59  1  0  0  0  0
  5 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
  3 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END

     RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
   -4.6099   -8.0788   -2.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339   -8.0279   -2.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4505   -6.8598   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883   -5.6957   -1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063   -4.5303   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429   -3.2999   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -3.1607   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332   -1.8502   -1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -1.6484   -1.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005   -0.8029   -0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    0.4906   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202    0.6330    0.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4850    0.1378    0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    0.8169    0.0621 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1497   -0.4919    2.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8571   -0.9505    2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5142    7.7372    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0945    6.6487    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5282   -4.5891   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3096   -5.7142   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7691   -6.8587   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1911    0.8026    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0253522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OC3=CC=C(CC4COC(C4CO)C4=CC=C(O)C(OC)=C4)C=C3OC)C(O)C(O)C2OC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H50O17/c1-55-35-18-25(5-11-31(35)48)8-15-40(51)59-24-39-45(63-41(52)16-9-26-6-12-32(49)36(19-26)56-2)42(53)43(54)46(62-39)61-34-14-7-27(20-38(34)58-4)17-29-23-60-44(30(29)22-47)28-10-13-33(50)37(21-28)57-3/h5-16,18-21,29-30,39,42-50,53-54H,17,22-24H2,1-4H3

> <INCHI_KEY>
IIUCUIAFMBFLHJ-UHFFFAOYSA-N

> <FORMULA>
C46H50O17

> <MOLECULAR_WEIGHT>
874.889

> <EXACT_MASS>
874.30480015

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
90.35235121089006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
5.182550483000001

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.880865290204884

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.403893708505363

> <JCHEM_PKA_STRONGEST_BASIC>
-2.639332687703713

> <JCHEM_POLAR_SURFACE_AREA>
238.58999999999997

> <JCHEM_REFRACTIVITY>
225.36159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
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HETATM    2  O   UNK     0     -25.141  -7.275   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -23.807  -8.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -22.473  -7.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.140  -8.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -19.806  -7.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.472  -8.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.139  -7.275   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -17.139  -5.735   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0     -15.805  -8.045   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -14.471  -7.275   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.138  -8.045   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -11.804  -7.275   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -10.470  -8.045   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.137  -7.275   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.803  -8.045   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.803  -9.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.469 -10.355   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.136  -9.585   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.802 -10.355   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.802 -11.895   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.556 -12.800   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.032 -14.265   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.572 -14.265   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.048 -12.800   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.512 -12.324   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.657 -13.355   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.477 -15.511   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.851 -16.918   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.756 -18.163   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.287 -18.002   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.193 -19.248   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.914 -16.596   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.445 -16.435   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.072 -15.028   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.009 -15.350   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.136  -8.045   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.469  -7.275   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.469  -5.735   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.803  -4.965   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.470  -9.585   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.137 -10.355   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.804 -10.355   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.804 -11.895   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -13.138  -9.585   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -14.471 -10.355   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -14.471 -11.895   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -13.138 -12.665   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -15.805 -12.665   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -15.805 -14.205   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -17.139 -14.975   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -17.139 -16.515   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -18.472 -17.285   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -19.806 -16.515   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -21.140 -17.285   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -19.806 -14.975   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -21.140 -14.205   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -21.140 -12.665   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -18.472 -14.205   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -21.140  -9.585   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -22.473 -10.355   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -23.807  -9.585   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -25.141 -10.355   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   62                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   60                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   45                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   21   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   24   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   28                                                       
CONECT   37   19   38                                                       
CONECT   38   37   16   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   14   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   12   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   59                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   59                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   56   51                                                       
CONECT   60    5   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61    3   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

View in JSmol

Synonyms

Value	Source
[4,5-Dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₆H₅₀O₁₇

Average Mass

874.8890 Da

Monoisotopic Mass

874.30480 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OC3=CC=C(CC4COC(C4CO)C4=CC=C(O)C(OC)=C4)C=C3OC)C(O)C(O)C2OC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C46H50O17/c1-55-35-18-25(5-11-31(35)48)8-15-40(51)59-24-39-45(63-41(52)16-9-26-6-12-32(49)36(19-26)56-2)42(53)43(54)46(62-39)61-34-14-7-27(20-38(34)58-4)17-29-23-60-44(30(29)22-47)28-10-13-33(50)37(21-28)57-3/h5-16,18-21,29-30,39,42-50,53-54H,17,22-24H2,1-4H3

InChI Key

IIUCUIAFMBFLHJ-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
Brucea javanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Tetrahydrofuran lignan
7,9p-epoxylignan
Furanoid lignan
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Coumaric acid or derivatives
Cinnamic acid or derivatives
Alkyl glycoside
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Anisole
Styrene
Phenoxy compound
Methoxybenzene
Phenol ether
Fatty acid ester
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Enoate ester
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Organooxygen compound
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	4.4	ALOGPS
logP	5.18	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	238.59 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	225.36 m³·mol⁻¹	ChemAxon
Polarizability	90.35 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0253522)

MOL for NP0253522 ([4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0253522 ([4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0253522 ([4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0253522 ([4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0253522 ([4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0253522 ([4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0253522 ([4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0253522 ([4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0253522 ([4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0253522 ([4,5-dihydroxy-6-(4-{[5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)