NP-MRD: Showing NP-Card for [(3r,4s,5s)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1e)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0251185)

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Record Information

Version

2.0

Created at

2022-09-07 14:18:24 UTC

Updated at

2022-09-07 14:18:24 UTC

NP-MRD ID

NP0251185

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3r,4s,5s)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1e)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

[(3R,4S,5S)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1E)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. [(3r,4s,5s)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1e)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Catalpa ovata. Based on a literature review very few articles have been published on [(3R,4S,5S)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1E)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216182D          

 50 54  0  0  1  0            999 V2000
   -3.8316    8.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    7.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    6.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    4.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    4.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    3.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020    3.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6880    3.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9429    4.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327    5.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9356    7.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906    7.8887    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  2  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 14 41  1  0  0  0  0
 41 42  1  6  0  0  0
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 12 45  1  0  0  0  0
 45 46  1  6  0  0  0
  5 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
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 41 80  1  1
 42 81  1  0
 19 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 25 68  1  0
 33 73  1  0
 34 74  1  0
 36 75  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 40 79  1  0
M  END


  Mrv1652309072216182D          

 50 54  0  0  1  0            999 V2000
   -3.8316    8.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    7.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    6.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    4.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    4.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    3.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020    3.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6710    3.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    3.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9429    4.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327    5.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877    6.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356    7.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906    7.8887    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  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  1  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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 32 40  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  6  0  0  0
  5 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251185

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC(C(COC3OC(COC(=O)\C=C\C4=CC=C(O)C(OC)=C4)[C@H](O)[C@H](O)[C@@H]3O)C2=CC(\C=C\C=O)=C1)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O14/c1-44-26-14-19(6-9-24(26)38)7-11-30(40)47-18-29-31(41)32(42)33(43)36(49-29)48-17-23-22-13-20(5-4-12-37)15-28(46-3)35(22)50-34(23)21-8-10-25(39)27(16-21)45-2/h4-16,23,29,31-34,36,38-39,41-43H,17-18H2,1-3H3/b5-4+,11-7+/t23?,29?,31-,32-,33-,34?,36?/m0/s1

> <INCHI_KEY>
NEHBIXYYFGPSPV-WQJZDUJUSA-N

> <FORMULA>
C36H38O14

> <MOLECULAR_WEIGHT>
694.686

> <EXACT_MASS>
694.226155904

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
71.167621680628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R,4S,5S)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1E)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
2.7966890043333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.18734381666158

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.586312197861883

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649092244580812

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999998

> <JCHEM_REFRACTIVITY>
177.82399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4S,5S)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1E)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.152  15.550   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.676  14.085   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.707  12.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.231  11.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.261  10.332   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.786   8.867   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.279   8.547   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.803   7.082   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.834   5.938   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.297   6.762   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.821   5.297   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.315   4.977   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.839   3.513   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.143   1.728   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.592  -0.533   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.590  -5.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.940  -1.303   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.400   1.365   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.630   2.698   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.204   4.017   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.222   5.802   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.253   6.946   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.284   6.122   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.760   7.586   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.768  10.652   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.244  12.117   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.213  13.261   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.689  14.726   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   47                                                  
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                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   18   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   17   32                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   32                                                       
CONECT   41   14   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   12   46                                                  
CONECT   46   45                                                            
CONECT   47    5   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    3   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
[(3R,4S,5S)-3,4,5-Trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1E)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₃₈O₁₄

Average Mass

694.6860 Da

Monoisotopic Mass

694.22616 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C2OC(C(COC3OC(COC(=O)\C=C\C4=CC=C(O)C(OC)=C4)[C@H](O)[C@H](O)[C@@H]3O)C2=CC(\C=C\C=O)=C1)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C36H38O14/c1-44-26-14-19(6-9-24(26)38)7-11-30(40)47-18-29-31(41)32(42)33(43)36(49-29)48-17-23-22-13-20(5-4-12-37)15-28(46-3)35(22)50-34(23)21-8-10-25(39)27(16-21)45-2/h4-16,23,29,31-34,36,38-39,41-43H,17-18H2,1-3H3/b5-4+,11-7+/t23?,29?,31-,32-,33-,34?,36?/m0/s1

InChI Key

NEHBIXYYFGPSPV-WQJZDUJUSA-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
Catalpa ovata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Neolignan skeleton
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Coumaran
Benzofuran
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enal
Alpha,beta-unsaturated aldehyde
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.8	ChemAxon
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	177.82 m³·mol⁻¹	ChemAxon
Polarizability	71.17 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

162818683

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(3r,4s,5s)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1e)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0251185)

MOL for NP0251185 ([(3r,4s,5s)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1e)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0251185 ([(3r,4s,5s)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1e)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0251185 ([(3r,4s,5s)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1e)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0251185 ([(3r,4s,5s)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1e)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0251185 ([(3r,4s,5s)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1e)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0251185 ([(3r,4s,5s)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1e)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0251185 ([(3r,4s,5s)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1e)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0251185 ([(3r,4s,5s)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1e)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0251185 ([(3r,4s,5s)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1e)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0251185 ([(3r,4s,5s)-3,4,5-trihydroxy-6-{[2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(1e)-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)