NP-MRD: Showing NP-Card for 3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0204270)

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Record Information

Version

2.0

Created at

2022-09-04 23:54:48 UTC

Updated at

2022-09-04 23:54:48 UTC

NP-MRD ID

NP0204270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

5-Hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Premna odorata. 5-Hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201504582D          

 60 66  0  0  0  0            999 V2000
    0.7511    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    7.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    6.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    5.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    4.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    3.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    3.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    3.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    0.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8753   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -2.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -3.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -4.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -4.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0903   -4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4430   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    3.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    3.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    3.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    3.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    4.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131    4.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    5.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    3.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340    5.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    6.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129    7.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    7.9953    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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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  1  0  0  0  0
 24 25  1  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 38 42  1  0  0  0  0
 17 43  1  0  0  0  0
 11 43  1  0  0  0  0
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  5 57  2  0  0  0  0
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  3 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

     RDKit          3D

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    6.3763   -0.9825   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6979    0.3432   -2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    0.1889   -2.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    0.8741   -3.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -0.5619   -2.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -0.6274   -2.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6774   -2.0025   -3.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7745   -2.7130   -3.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -2.7707   -2.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5674   -2.8570   -2.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201504582D          

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M  END
> <DATABASE_ID>
NP0204270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2C(O)C(C)OC(OC3C4OC4(CO)C4C3C=COC4OC3OC(CO)C(O)C(O)C3O)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O20/c1-17-29(48)34(56-26(46)10-6-19-4-8-22(44)24(14-19)52-2)35(57-27(47)9-5-18-3-7-21(43)23(45)13-18)39(54-17)58-33-20-11-12-53-37(28(20)40(16-42)36(33)60-40)59-38-32(51)31(50)30(49)25(15-41)55-38/h3-14,17,20,25,28-39,41-45,48-51H,15-16H2,1-2H3

> <INCHI_KEY>
RJCXYCSYJVKEAC-UHFFFAOYSA-N

> <FORMULA>
C40H46O20

> <MOLECULAR_WEIGHT>
846.788

> <EXACT_MASS>
846.258243881

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
84.18447489825246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.8436849166666669

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.950703643615975

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.122112777341785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.121809827424313

> <JCHEM_POLAR_SURFACE_AREA>
302.58000000000004

> <JCHEM_REFRACTIVITY>
199.60240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 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       1.402  15.122   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.516  13.586   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.243  12.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.357  11.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.917  10.317   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.803   8.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.584   8.112   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.698   6.576   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.575   5.710   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.085   5.907   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.199   4.371   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.926   3.505   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.461   4.174   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.040   1.969   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.234   1.103   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.426   1.300   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.700   2.166   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.087   1.497   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.200  -0.039   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.510  -0.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.988  -0.419   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.101  -1.484   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.734  -2.980   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.256  -3.411   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.889  -4.906   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002  -5.971   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.480  -5.541   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.592  -6.606   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.071  -6.175   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.183  -7.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.226  -8.102   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.338  -9.167   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.747  -8.532   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.381 -10.028   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.635  -7.467   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.157  -7.898   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.143  -2.345   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.608  -2.459   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.560  -3.998   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.204  -4.727   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.082  -2.251   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.025  -1.034   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.586   3.702   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.859   4.568   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.745   6.104   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.358   6.774   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.018   6.971   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.405   6.301   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.678   7.168   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.564   8.704   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.838   9.570   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.224   8.901   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.498   9.767   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.338   7.365   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.725   6.696   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.065   6.499   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.303  10.987   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.417  12.522   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.144  13.389   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.258  14.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   59                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   57                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   43                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   42                                                  
CONECT   20   19   21   37                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   24   20   38                                                  
CONECT   38   37   39   41   42                                             
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   19   38                                                  
CONECT   43   17   11   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   49                                                       
CONECT   57    5   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58    3   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

View in JSmol

Synonyms

Value	Source
5-Hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator
5-Hydroxy-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₀H₄₆O₂₀

Average Mass

846.7880 Da

Monoisotopic Mass

846.25824 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2C(O)C(C)OC(OC3C4OC4(CO)C4C3C=COC4OC3OC(CO)C(O)C(O)C3O)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)=CC=C1O

InChI Identifier

InChI=1S/C40H46O20/c1-17-29(48)34(56-26(46)10-6-19-4-8-22(44)24(14-19)52-2)35(57-27(47)9-5-18-3-7-21(43)23(45)13-18)39(54-17)58-33-20-11-12-53-37(28(20)40(16-42)36(33)60-40)59-38-32(51)31(50)30(49)25(15-41)55-38/h3-14,17,20,25,28-39,41-45,48-51H,15-16H2,1-2H3

InChI Key

RJCXYCSYJVKEAC-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
Premna odorata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Phenoxy compound
Anisole
Catechol
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Ether
Oxirane
Acetal
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
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	1.74	ALOGPS
logP	0.84	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	302.58 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	199.6 m³·mol⁻¹	ChemAxon
Polarizability	84.18 Å³	ChemAxon
Number of Rings	7	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 3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0204270)

MOL for NP0204270 (3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0204270 (3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0204270 (3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0204270 (3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0204270 (3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0204270 (3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0204270 (3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0204270 (3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0204270 (3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0204270 (3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)