NP-MRD: Showing NP-Card for 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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0327753)

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Record Information

Version

2.0

Created at

2022-09-12 10:37:17 UTC

Updated at

2022-09-12 10:37:18 UTC

NP-MRD ID

NP0327753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. 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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Premna odorata. 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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]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


  Mrv1533004191523462D          

 58 64  0  0  0  0            999 V2000
    5.5750    1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    1.2661    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
    4.2795   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6861   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -5.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.2911   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.3460    2.0888    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
    1.9210    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.1604    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    2.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    3.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    4.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    3.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    3.3757    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
    2.5420    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    4.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    5.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    6.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    8.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    6.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    2.6586    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
  7 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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
 25 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 32  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 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
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 36 43  1  0  0  0  0
 30 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 48 46  1  4  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 50 56  1  0  0  0  0
 44 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
   -2.8942   -1.9748   -2.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -2.0997   -1.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4342   -1.3825    0.6084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4115   -1.3063   -0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -1.4609    0.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6583   -2.6110   -0.3010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6352   -3.0279    0.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -2.1647   -0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0808   -2.8912   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1331   -0.7271   -0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1125    0.1118   -0.7458 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4143   -0.2824   -0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9958    0.5973    0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376    1.8909    1.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4137    1.7709    2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556    3.0422    2.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185    2.5978   -0.0143 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8266    7.6994   -1.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6111   -0.2359    0.3207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1297   -1.2065    1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0952   -0.9783    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5797    0.1750    2.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5271   -3.0195   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1753   -1.5134    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -3.3478   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5070   -3.7625   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3233   -0.6262    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606    1.1862   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5242    2.4625    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691    1.1657    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191523462D          

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 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C3OC3(CO)C3C2C=COC3OC2OC(CO)C(O)C(O)C2O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(OC(=O)C=CC2=CC=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H44O19/c1-17-28(47)33(54-25(45)10-5-18-2-7-20(42)8-3-18)34(55-26(46)11-6-19-4-9-22(43)23(44)14-19)38(52-17)56-32-21-12-13-51-36(27(21)39(16-41)35(32)58-39)57-37-31(50)30(49)29(48)24(15-40)53-37/h2-14,17,21,24,27-38,40-44,47-50H,15-16H2,1H3

> <INCHI_KEY>
YXUCGSWICJRJNK-UHFFFAOYSA-N

> <FORMULA>
C39H44O19

> <MOLECULAR_WEIGHT>
816.762

> <EXACT_MASS>
816.247679197

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
79.88173664102348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.0013561823333312

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.613706804846226

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.9919531810551

> <JCHEM_PKA_STRONGEST_BASIC>
-3.121809827424313

> <JCHEM_POLAR_SURFACE_AREA>
293.34999999999997

> <JCHEM_REFRACTIVITY>
193.1392

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      10.407   1.891   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.020   2.560   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.747   1.694   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.360   2.363   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.087   1.497   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.200  -0.039   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.510  -0.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.988  -0.419   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.101  -1.484   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.734  -2.980   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.256  -3.411   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.889  -4.906   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -5.971   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.480  -5.541   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.592  -6.606   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.071  -6.175   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.183  -7.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.226  -8.102   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.338  -9.167   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.747  -8.532   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.381 -10.028   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.635  -7.467   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.157  -7.898   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.143  -2.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.608  -2.459   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.560  -3.998   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.204  -4.727   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.082  -2.251   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.025  -1.034   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.246   3.899   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.859   4.568   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.586   3.702   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.700   2.166   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.199   4.371   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.926   3.505   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.461   4.174   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.734   3.308   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.121   3.977   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.235   5.513   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.622   6.182   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.962   6.379   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.076   7.915   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.575   5.710   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.519   4.766   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.405   6.301   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.018   6.971   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.745   6.104   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.904   8.506   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.517   9.176   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.404  10.712   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.017  11.381   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.903  12.917   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.176  13.783   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.062  15.319   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.563  13.114   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.677  11.578   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.906   4.096   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.179   4.963   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24   11    7   25                                                  
CONECT   25   24   26   28   29                                             
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28    6   25                                                  
CONECT   30    4   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36                                                       
CONECT   44   30   45   57                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   50                                                       
CONECT   57   44    2   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
5-Hydroxy-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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator
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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₉H₄₄O₁₉

Average Mass

816.7620 Da

Monoisotopic Mass

816.24768 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C3OC3(CO)C3C2C=COC3OC2OC(CO)C(O)C(O)C2O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(OC(=O)C=CC2=CC=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C39H44O19/c1-17-28(47)33(54-25(45)10-5-18-2-7-20(42)8-3-18)34(55-26(46)11-6-19-4-9-22(43)23(44)14-19)38(52-17)56-32-21-12-13-51-36(27(21)39(16-41)35(32)58-39)57-37-31(50)30(49)29(48)24(15-40)53-37/h2-14,17,21,24,27-38,40-44,47-50H,15-16H2,1H3

InChI Key

YXUCGSWICJRJNK-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 acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Styrene
Catechol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Oxirane
Ether
Acetal
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxide
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	1.87	ALOGPS
logP	1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	293.35 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	193.14 m³·mol⁻¹	ChemAxon
Polarizability	79.88 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 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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0327753)

MOL for NP0327753 (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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0327753 (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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0327753 (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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0327753 (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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0327753 (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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0327753 (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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0327753 (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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0327753 (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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0327753 (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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0327753 (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}-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)