NP-MRD: Showing NP-Card for [5-(acetyloxy)-3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0287528)

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Record Information

Version

2.0

Created at

2022-09-09 16:42:39 UTC

Updated at

2022-09-09 16:42:39 UTC

NP-MRD ID

NP0287528

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(5-{[3-(Acetyloxy)-4,5-dihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as dihydrofurans. [5-(acetyloxy)-3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Fallopia sachalinensis. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond (5-{[3-(acetyloxy)-4,5-dihydroxy-6-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-hydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501152D          

 72 77  0  0  0  0            999 V2000
   10.4681   -6.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6611   -6.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062   -5.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992   -5.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442   -4.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373   -4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9852   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -4.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233   -3.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262   -5.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -5.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -4.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -4.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -3.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5492   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    2.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -5.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6282   -5.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1131   -6.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9336   -6.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775   -7.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -7.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6914   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -5.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -4.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -4.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4579   -3.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995   -1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585   -1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -2.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8700   -3.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8963   -3.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7033   -3.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9582   -4.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7652   -4.8147    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
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 13 14  1  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 51 49  1  4  0  0  0
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 53 59  1  0  0  0  0
 14 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 62 64  1  0  0  0  0
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 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 12 67  1  0  0  0  0
 67 68  1  0  0  0  0
  5 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
  3 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END

     RDKit          3D

122127  0  0  0  0  0  0  0  0999 V2000
   -3.2704    1.7459    4.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    2.3141    6.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    1.9464    6.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    1.0064    6.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    0.6098    6.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -0.3835    5.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -1.0296    4.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -2.0263    4.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3285   -1.5304    0.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6508   -2.2818    2.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1204   -1.3432    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330   -0.8977    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6068   -0.9473    2.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6119    0.2160   -2.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201501152D          

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M  END
> <DATABASE_ID>
NP0287528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OC3(COC(=O)C=CC4=CC=C(O)C=C4)OC(COC(=O)C=CC4=CC=C(O)C=C4)C(O)C3OC(=O)C=CC3=CC=C(O)C=C3)C(OC(C)=O)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H50O21/c1-29(52)68-48-47(63)45(61)39(26-65-42(58)23-13-33-9-20-37(56)38(25-33)64-2)69-50(48)72-51(28-67-43(59)22-11-31-5-16-35(54)17-6-31)49(70-44(60)24-12-32-7-18-36(55)19-8-32)46(62)40(71-51)27-66-41(57)21-10-30-3-14-34(53)15-4-30/h3-25,39-40,45-50,53-56,61-63H,26-28H2,1-2H3

> <INCHI_KEY>
RNXDQKHOEWIRNH-UHFFFAOYSA-N

> <FORMULA>
C51H50O21

> <MOLECULAR_WEIGHT>
998.94

> <EXACT_MASS>
998.28445863

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
99.97867733623639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
6.675920766333332

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.318049971502486

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.874829683094148

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6498170689680327

> <JCHEM_POLAR_SURFACE_AREA>
310.03000000000003

> <JCHEM_REFRACTIVITY>
250.58319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      19.540 -11.596   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.034 -11.276   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.558  -9.812   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.052  -9.491   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.576  -8.027   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.070  -7.707   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.039  -8.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.533  -8.531   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.057  -7.066   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      10.502  -9.675   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.996  -9.355   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.520  -7.891   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.014  -7.570   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.538  -6.106   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.031  -5.786   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.971  -5.786   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.446  -4.321   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.416  -3.176   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.910  -3.497   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.892  -1.712   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.861  -0.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.337   0.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.307   2.042   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.783   3.506   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.289   3.826   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.765   5.291   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.320   2.682   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.844   1.217   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.247  -7.835   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.771  -9.300   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.676 -10.546   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.208 -10.385   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.113 -11.631   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.487 -13.037   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.645 -11.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.550 -12.716   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.081 -12.555   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.708 -11.148   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.239 -10.987   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.144 -12.233   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.676 -12.072   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.518 -13.639   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.986 -13.800   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.231  -9.300   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.326 -10.546   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.755  -7.835   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.291  -7.359   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.146  -8.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.466  -9.896   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.319  -7.914   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.463  -8.944   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.928  -8.468   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.072  -9.499   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.537  -9.023   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.857  -7.517   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.321  -7.041   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.712  -6.486   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.248  -6.962   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.568  -4.961   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       7.092  -3.497   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       8.123  -2.352   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       9.629  -2.672   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       7.647  -0.888   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.075  -5.281   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      10.105  -4.137   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       9.551  -6.746   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      10.957  -6.120   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      16.606  -6.882   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      18.113  -7.203   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      18.589  -8.667   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      20.095  -8.987   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   71                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   69                                                  
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   67                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   60                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   30   47                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   16   31                                                       
CONECT   31   30   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
CONECT   45   31   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   16   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   53                                                       
CONECT   60   14   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   60   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   12   68                                                  
CONECT   68   67                                                            
CONECT   69    5   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70    3   72                                                  
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  154    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₅₁H₅₀O₂₁

Average Mass

998.9400 Da

Monoisotopic Mass

998.28446 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OC3(COC(=O)C=CC4=CC=C(O)C=C4)OC(COC(=O)C=CC4=CC=C(O)C=C4)C(O)C3OC(=O)C=CC3=CC=C(O)C=C3)C(OC(C)=O)C(O)C2O)=CC=C1O

InChI Identifier

InChI=1S/C51H50O21/c1-29(52)68-48-47(63)45(61)39(26-65-42(58)23-13-33-9-20-37(56)38(25-33)64-2)69-50(48)72-51(28-67-43(59)22-11-31-5-16-35(54)17-6-31)49(70-44(60)24-12-32-7-18-36(55)19-8-32)46(62)40(71-51)27-66-41(57)21-10-30-3-14-34(53)15-4-30/h3-25,39-40,45-50,53-56,61-63H,26-28H2,1-2H3

InChI Key

RNXDQKHOEWIRNH-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
Polygonum sachalinense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Not Available

Direct Parent

Dihydrofurans

Alternative Parents

Substituents

Dihydrofuran
Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.3	ALOGPS
logP	6.68	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.87	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	310.03 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	250.58 m³·mol⁻¹	ChemAxon
Polarizability	99.98 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

75049027

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [5-(acetyloxy)-3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0287528)

MOL for NP0287528 ([5-(acetyloxy)-3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0287528 ([5-(acetyloxy)-3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0287528 ([5-(acetyloxy)-3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0287528 ([5-(acetyloxy)-3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0287528 ([5-(acetyloxy)-3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0287528 ([5-(acetyloxy)-3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0287528 ([5-(acetyloxy)-3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0287528 ([5-(acetyloxy)-3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0287528 ([5-(acetyloxy)-3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0287528 ([5-(acetyloxy)-3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)