NP-MRD: Showing NP-Card for 3(R)-1,7-di(3,4-dihydroxyphenyl)-3-O-beta-D-[6-(Z-3,4-dimethoxycinnamoylg+ (NP0042896)

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Record Information

Version

1.0

Created at

2021-06-21 00:26:45 UTC

Updated at

2021-06-30 00:18:16 UTC

NP-MRD ID

NP0042896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3(R)-1,7-di(3,4-dihydroxyphenyl)-3-O-beta-D-[6-(Z-3,4-dimethoxycinnamoylg+

Provided By

JEOL Database JEOL Logo

Description

It was first documented in 2014 (Novakovic, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102263D          

 93 96  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102263D          

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M  END
> <DATABASE_ID>
NP0042896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(\[H])C2=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O13/c1-45-29-15-10-23(19-30(29)46-2)11-16-32(41)47-20-31-33(42)34(43)35(44)36(49-31)48-24(12-7-22-9-14-26(38)28(40)18-22)6-4-3-5-21-8-13-25(37)27(39)17-21/h8-11,13-19,24,31,33-40,42-44H,3-7,12,20H2,1-2H3/b16-11-/t24-,31-,33-,34+,35-,36-/m1/s1

> <INCHI_KEY>
KBVNKWQUECDPAQ-ZKOAAJPASA-N

> <FORMULA>
C36H44O13

> <MOLECULAR_WEIGHT>
684.735

> <EXACT_MASS>
684.278191477

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.90909963898179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
5.079184560333331

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.81168333221862

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.210766415844912

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490924756219325

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
177.90170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
    0.7054   -3.9882    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -2.7907    0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.9407   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -0.6011   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    0.3758   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    0.0167   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    1.0552   -2.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    1.6100   -3.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    1.3349   -4.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    2.1353   -5.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    0.1396   -4.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -0.2886   -5.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -1.1849   -4.4953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9408   -0.3335   -3.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -1.0605   -2.8876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7225   -0.1852   -2.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    0.7279   -1.3018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8597    0.8758   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967   -0.4451    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589   -1.2233    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -2.5152    1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086   -2.2823    3.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2701   -2.5443    3.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8393   -2.3235    4.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412   -1.8401    5.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390   -1.6035    7.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916   -1.5801    5.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -1.1049    6.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -1.7969    4.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003    2.0780   -2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188    3.0259   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    4.1715   -2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    5.5000   -1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    6.5520   -2.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    6.2722   -3.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    7.3003   -4.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    4.9609   -4.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    4.7536   -5.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664    3.9122   -3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -1.9677   -3.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6174   -2.7619   -2.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -2.8930   -4.5957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7306   -3.6569   -5.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -2.0844   -5.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0580   -2.9895   -6.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -1.3273   -2.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -2.3119   -1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -3.6248   -1.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -3.9600   -3.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   -4.7899   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830   -3.8503    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -4.2932    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -0.3208    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    1.4129   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    1.4267   -2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    2.4181   -4.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -0.8421   -6.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.5717   -5.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -1.7972   -3.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.6583   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    0.3386   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    1.5329    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145    1.3618   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084   -1.0746    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -0.2048    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   -1.5034    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -0.5789    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678   -3.1346    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -3.1062    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8970   -2.9205    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931   -2.5327    4.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4839   -1.8338    7.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -1.0377    7.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -1.5889    4.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    1.9000   -3.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    2.5595   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685    3.4125   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131    2.4854   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    5.7271   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    7.5803   -2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    6.8547   -5.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    3.7898   -5.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    2.8868   -3.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -1.3616   -4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346   -2.1223   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -3.6305   -3.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570   -3.9956   -4.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -1.4805   -6.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -3.6326   -6.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -1.5750   -3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -3.3662   -4.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -5.0116   -3.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719   -3.8549   -3.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
 46  6  1  0
 22 29  2  0
 35 37  1  0
 29 27  1  0
  6  5  2  0
 27 25  2  0
 37 39  2  0
 25 24  1  0
  3  2  1  0
 24 23  2  0
 23 22  1  0
 39 32  1  0
 17 16  1  0
  4  3  2  0
 25 26  1  0
 32 33  2  0
 35 36  1  0
 33 34  1  0
 37 38  1  0
 47 48  1  0
 27 28  1  0
 32 31  1  0
 31 30  1  0
 48 49  1  0
 30 17  1  0
  3 47  1  0
 17 18  1  0
  2  1  1  0
 18 19  1  0
  5  4  1  0
 44 42  1  0
 42 40  1  0
 40 15  1  0
 15 14  1  0
 14 13  1  0
 13 44  1  0
 15 16  1  0
 40 41  1  0
 42 43  1  0
 19 20  1  0
 12 11  1  0
 47 46  2  0
 20 21  1  0
  7  8  2  0
 34 35  2  0
  8  9  1  0
  9 11  1  0
 21 22  1  0
  9 10  2  0
  7  6  1  0
 44 45  1  0
 13 12  1  0
  5 54  1  0
  4 53  1  0
 46 90  1  0
 49 91  1  0
 49 92  1  0
 49 93  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 34 80  1  0
 39 83  1  0
 33 79  1  0
 31 77  1  0
 31 78  1  0
 30 75  1  0
 30 76  1  0
 17 61  1  1
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 29 74  1  0
 24 71  1  0
 23 70  1  0
 26 72  1  0
 36 81  1  0
 38 82  1  0
 28 73  1  0
 45 89  1  0
 44 88  1  6
 15 60  1  1
 12 57  1  0
 12 58  1  0
 13 59  1  1
 40 84  1  6
 41 85  1  0
 42 86  1  1
 43 87  1  0
  7 55  1  0
  8 56  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.705  -3.988   0.684  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.044  -2.791   0.281  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.825  -1.941  -0.461  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.759  -0.601  -0.066  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.469   0.376  -0.760  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.252   0.017  -1.858  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.985   1.055  -2.584  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.655   1.610  -3.763  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.508   1.335  -4.657  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.169   2.135  -5.520  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.942   0.140  -4.413  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.115  -0.289  -5.295  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.073  -1.185  -4.495  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.941  -0.334  -3.724  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.837  -1.061  -2.888  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.723  -0.185  -2.167  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.036   0.728  -1.302  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.860   0.876  -0.011  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.197  -0.445   0.696  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.959  -1.223   1.149  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.301  -2.515   1.900  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.909  -2.282   3.261  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.270  -2.544   3.491  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.839  -2.324   4.750  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.041  -1.840   5.779  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.539  -1.603   7.030  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.692  -1.580   5.559  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.914  -1.105   6.577  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.119  -1.797   4.314  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.900   2.078  -2.028  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.919   3.026  -1.332  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.493   4.172  -2.221  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.791   5.500  -1.881  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.374   6.552  -2.702  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.658   6.272  -3.857  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.250   7.300  -4.658  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.353   4.961  -4.206  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.359   4.754  -5.357  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.766   3.912  -3.396  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.749  -1.968  -3.734  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.617  -2.762  -2.910  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.899  -2.893  -4.596  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.731  -3.657  -5.484  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.899  -2.084  -5.424  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.058  -2.990  -6.145  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.322  -1.327  -2.253  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.583  -2.312  -1.584  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.530  -3.625  -1.972  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.082  -3.960  -3.239  0.00  0.00           C+0
HETATM   50  H   UNK     0       0.506  -4.790  -0.033  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.783  -3.850   0.828  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.279  -4.293   1.645  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.153  -0.321   0.791  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.404   1.413  -0.439  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.865   1.427  -2.062  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.278   2.418  -4.138  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.363  -0.842  -6.109  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.657   0.572  -5.705  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.483  -1.797  -3.802  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.277  -1.658  -2.157  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.042   0.339  -1.054  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.335   1.533   0.692  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.814   1.362  -0.250  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.808  -1.075   0.039  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.820  -0.205   1.565  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.374  -1.503   0.268  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.321  -0.579   1.765  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.968  -3.135   1.287  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.386  -3.106   2.034  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.897  -2.921   2.685  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.893  -2.533   4.901  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.484  -1.834   7.026  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.526  -1.038   7.337  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.062  -1.589   4.168  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.591   1.900  -3.062  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.883   2.559  -2.120  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.369   3.413  -0.410  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.013   2.485  -1.031  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.350   5.727  -0.977  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.605   7.580  -2.442  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.210   6.855  -5.399  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.519   3.790  -5.466  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.543   2.887  -3.667  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.402  -1.362  -4.374  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.035  -2.122  -2.297  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.376  -3.631  -3.974  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.457  -3.996  -4.921  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.439  -1.480  -6.164  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.673  -3.633  -6.556  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.938  -1.575  -3.112  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.632  -3.366  -4.041  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.852  -5.012  -3.435  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.172  -3.855  -3.230  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5   53                                                  
CONECT    5    6    4   54                                                  
CONECT    6   46    5    7                                                  
CONECT    7    8    6   55                                                  
CONECT    8    7    9   56                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11   12    9                                                       
CONECT   12   11   13   57   58                                             
CONECT   13   14   44   12   59                                             
CONECT   14   15   13                                                       
CONECT   15   40   14   16   60                                             
CONECT   16   17   15                                                       
CONECT   17   16   30   18   61                                             
CONECT   18   17   19   62   63                                             
CONECT   19   18   20   64   65                                             
CONECT   20   19   21   66   67                                             
CONECT   21   20   22   68   69                                             
CONECT   22   29   23   21                                                  
CONECT   23   24   22   70                                                  
CONECT   24   25   23   71                                                  
CONECT   25   27   24   26                                                  
CONECT   26   25   72                                                       
CONECT   27   29   25   28                                                  
CONECT   28   27   73                                                       
CONECT   29   22   27   74                                                  
CONECT   30   31   17   75   76                                             
CONECT   31   32   30   77   78                                             
CONECT   32   39   33   31                                                  
CONECT   33   32   34   79                                                  
CONECT   34   33   35   80                                                  
CONECT   35   37   36   34                                                  
CONECT   36   35   81                                                       
CONECT   37   35   39   38                                                  
CONECT   38   37   82                                                       
CONECT   39   37   32   83                                                  
CONECT   40   42   15   41   84                                             
CONECT   41   40   85                                                       
CONECT   42   44   40   43   86                                             
CONECT   43   42   87                                                       
CONECT   44   42   13   45   88                                             
CONECT   45   44   89                                                       
CONECT   46    6   47   90                                                  
CONECT   47   48    3   46                                                  
CONECT   48   47   49                                                       
CONECT   49   48   91   92   93                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   15                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
CONECT   91   49                                                            
CONECT   92   49                                                            
CONECT   93   49                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

RDKit          3D

93 96  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄O₁₃

Average Mass

684.7350 Da

Monoisotopic Mass

684.27819 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6R)-6-{[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(\[H])C2=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C36H44O13/c1-45-29-15-10-23(19-30(29)46-2)11-16-32(41)47-20-31-33(42)34(43)35(44)36(49-31)48-24(12-7-22-9-14-26(38)28(40)18-22)6-4-3-5-21-8-13-25(37)27(39)17-21/h8-11,13-19,24,31,33-40,42-44H,3-7,12,20H2,1-2H3/b16-11-/t24-,31-,33-,34+,35-,36-/m1/s1

InChI Key

KBVNKWQUECDPAQ-ZKOAAJPASA-N

Experimental Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

black alder

Chemical Taxonomy

Classification

Not classified

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	3.76	ALOGPS
logP	5.08	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	177.9 m³·mol⁻¹	ChemAxon
Polarizability	70.91 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Novakovic, M., et al. (2014). Novakovic, M., et al., Phytochem. 97, 46 (2014). Phytochem..

Showing NP-Card for 3(R)-1,7-di(3,4-dihydroxyphenyl)-3-O-beta-D-[6-(Z-3,4-dimethoxycinnamoylg+ (NP0042896)

MOL for NP0042896 (3(R)-1,7-di(3,4-dihydroxyphenyl)-3-O-beta-D-[6-(Z-3,4-dimethoxycinnamoylg+)

3D MOL for NP0042896 (3(R)-1,7-di(3,4-dihydroxyphenyl)-3-O-beta-D-[6-(Z-3,4-dimethoxycinnamoylg+)

3D SDF for NP0042896 (3(R)-1,7-di(3,4-dihydroxyphenyl)-3-O-beta-D-[6-(Z-3,4-dimethoxycinnamoylg+)

3D-SDF for NP0042896 (3(R)-1,7-di(3,4-dihydroxyphenyl)-3-O-beta-D-[6-(Z-3,4-dimethoxycinnamoylg+)

PDB for NP0042896 (3(R)-1,7-di(3,4-dihydroxyphenyl)-3-O-beta-D-[6-(Z-3,4-dimethoxycinnamoylg+)

3D PDB for NP0042896 (3(R)-1,7-di(3,4-dihydroxyphenyl)-3-O-beta-D-[6-(Z-3,4-dimethoxycinnamoylg+)

SMILES for NP0042896 (3(R)-1,7-di(3,4-dihydroxyphenyl)-3-O-beta-D-[6-(Z-3,4-dimethoxycinnamoylg+)

INCHI for NP0042896 (3(R)-1,7-di(3,4-dihydroxyphenyl)-3-O-beta-D-[6-(Z-3,4-dimethoxycinnamoylg+)

Structure for NP0042896 (3(R)-1,7-di(3,4-dihydroxyphenyl)-3-O-beta-D-[6-(Z-3,4-dimethoxycinnamoylg+)

3D Structure for NP0042896 (3(R)-1,7-di(3,4-dihydroxyphenyl)-3-O-beta-D-[6-(Z-3,4-dimethoxycinnamoylg+)