NP-MRD: Showing NP-Card for [3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0156674)

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Record Information

Version

2.0

Created at

2022-09-02 13:55:20 UTC

Updated at

2022-09-02 13:55:20 UTC

NP-MRD ID

NP0156674

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

[3,4-Dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. [3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Baccharis dracunculifolia. Based on a literature review very few articles have been published on [3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022215552D          

 45 48  0  0  0  0            999 V2000
    1.6828  -13.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183  -12.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388  -12.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334  -11.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690  -11.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840  -10.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -9.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -8.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -9.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -8.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -7.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -6.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -6.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -5.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -4.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -4.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -2.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1020    2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2149    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2413   -6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5702   -8.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5635  -10.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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 13 37  1  0  0  0  0
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  9 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
  6 45  1  0  0  0  0
M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
  -10.7064    2.2640    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9894    1.0502    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2306    0.5316    2.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1957    0.5485   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4034   -0.6506   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9471   -0.5497   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1938    0.0325   -1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327    0.0935   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -0.4201   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6337    1.0763    1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8818    2.4046    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1086    1.6663    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6285    0.4022    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8565   -0.1919   -0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5209    2.4547   -0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2866   -1.4139    0.3082 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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  6  7  2  0
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M  END


  Mrv1652309022215552D          

 45 48  0  0  0  0            999 V2000
    1.6828  -13.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183  -12.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8690  -11.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840  -10.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -9.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -8.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -9.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -8.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -7.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -6.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3695   -5.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -4.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -4.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -2.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    1.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -3.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -6.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -5.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -6.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -7.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -8.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786   -9.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -9.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635  -10.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
 19 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
  6 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156674

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CCC1=CC=C(OC2OC(COC3OCC(O)(COC(=O)C=CC4=CC=C(O)C(O)=C4)C3O)C(O)C(O)C2O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O15/c1-15(31)2-3-16-5-8-21(20(34)11-16)44-28-26(38)25(37)24(36)22(45-28)12-41-29-27(39)30(40,14-43-29)13-42-23(35)9-6-17-4-7-18(32)19(33)10-17/h4-11,22,24-29,32-34,36-40H,2-3,12-14H2,1H3

> <INCHI_KEY>
SYCJUXZSTVQGKU-UHFFFAOYSA-N

> <FORMULA>
C30H36O15

> <MOLECULAR_WEIGHT>
636.603

> <EXACT_MASS>
636.205420459

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
63.67680548898748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.6602505710000005

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.852109145216252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.097254059079688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686014610414

> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999997

> <JCHEM_REFRACTIVITY>
151.82360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.141 -24.697   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.768 -23.290   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.299 -23.129   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.862 -22.044   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.489 -20.637   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.584 -19.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.210 -17.985   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.305 -16.739   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.773 -16.900   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.132 -15.654   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.494 -14.247   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.411 -13.001   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.216 -11.594   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.690 -10.348   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.063  -8.942   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.968  -7.696   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.508  -7.696   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.984  -6.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.738  -5.326   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.769  -4.181   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.708  -4.181   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.798  -4.502   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.829  -3.357   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.335  -3.677   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.353  -1.893   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.153  -1.572   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.629  -0.108   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.136   0.212   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.612   1.677   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.581   2.822   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.057   4.286   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.075   2.501   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.956   3.646   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.401   1.037   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.493  -6.231   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.972  -5.755   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.747 -11.433   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.373 -10.026   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.652 -12.679   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.184 -12.518   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.026 -14.086   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.931 -15.332   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.147 -18.307   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.385 -18.468   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.052 -19.553   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   43                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   41                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   35                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27                                                       
CONECT   35   19   16   36                                                  
CONECT   36   35                                                            
CONECT   37   13   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   11   42                                                  
CONECT   42   41                                                            
CONECT   43    9   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    6                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
[3,4-Dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₀H₃₆O₁₅

Average Mass

636.6030 Da

Monoisotopic Mass

636.20542 Da

IUPAC Name

[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)CCC1=CC=C(OC2OC(COC3OCC(O)(COC(=O)C=CC4=CC=C(O)C(O)=C4)C3O)C(O)C(O)C2O)C(O)=C1

InChI Identifier

InChI=1S/C30H36O15/c1-15(31)2-3-16-5-8-21(20(34)11-16)44-28-26(38)25(37)24(36)22(45-28)12-41-29-27(39)30(40,14-43-29)13-42-23(35)9-6-17-4-7-18(32)19(33)10-17/h4-11,22,24-29,32-34,36-40H,2-3,12-14H2,1H3

InChI Key

SYCJUXZSTVQGKU-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
Baccharis dracunculifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
O-glycosyl compound
Phenoxy compound
Catechol
Phenol ether
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Acetal
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.92	ALOGPS
logP	0.66	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	151.82 m³·mol⁻¹	ChemAxon
Polarizability	63.68 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

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

163047519

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0156674)

MOL for NP0156674 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0156674 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0156674 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0156674 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0156674 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0156674 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0156674 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0156674 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0156674 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0156674 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)