NP-MRD: Showing NP-Card for Buddlejoside A13 (NP0074690)

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Record Information

Version

2.0

Created at

2022-04-28 19:58:37 UTC

Updated at

2022-04-28 19:58:38 UTC

NP-MRD ID

NP0074690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Buddlejoside A13

Description

[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5S,6S)-3-hydroxy-2-{[(1R,2R,4R,5R,6S,10R)-2-(hydroxymethyl)-10-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}-5-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-4-yl]oxy}oxan-2-yl]methyl (2E)-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. Buddlejoside A13 is found in Buddleja japonica and Buddleja japonica Hemsl.. Based on a literature review very few articles have been published on [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5S,6S)-3-hydroxy-2-{[(1R,2R,4R,5R,6S,10R)-2-(hydroxymethyl)-10-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}-5-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-4-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221582D          

 70 77  0  0  1  0            999 V2000
   -2.1978   -3.1063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4548   -2.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5768   -4.3932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2588   -3.9290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0018   -4.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -5.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -5.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -5.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098   -6.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707   -7.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137   -7.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0958   -7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0348   -6.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2127   -5.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4083   -6.6085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0167   -6.5029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6983   -4.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1695   -6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085   -7.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655   -7.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -6.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -8.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905   -7.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -4.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -2.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -2.0306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7327   -1.5964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5364   -0.7950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2863   -0.7341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5986   -1.4977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1038   -0.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7235    2.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9198    1.4874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3239    0.9168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5202    0.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    1.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    2.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    3.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    3.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -2.6421    0.0000 C   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
  1  6  1  0  0  0  0
  6  7  1  1  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  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  1  0  0  0
 21 20  1  6  0  0  0
 21 22  1  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
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 26 27  1  6  0  0  0
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 23 30  1  6  0  0  0
 30 31  1  0  0  0  0
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 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
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 37 38  1  0  0  0  0
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 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
  4 44  1  1  0  0  0
  3 45  1  6  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  1  0  0  0  0
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 50 51  1  1  0  0  0
 49 51  1  0  0  0  0
 49 52  1  6  0  0  0
 52 53  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 47 57  1  6  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 59 64  1  0  0  0  0
 64 65  1  6  0  0  0
 63 66  1  1  0  0  0
 62 67  1  6  0  0  0
 61 68  1  1  0  0  0
 68 69  1  0  0  0  0
  1 70  1  6  0  0  0
M  END

     RDKit          3D

126133  0  0  0  0  0  0  0  0999 V2000
  -12.1370    5.5938    3.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8454    5.3521    4.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8941    4.5192    3.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0074690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C\C(=O)O[C@H]2[C@H](C)O[C@H](O[C@H]3[C@H]4O[C@@]4(CO)[C@H]4[C@@H]3C=CO[C@@H]4O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](O)[C@@H](O)[C@@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H56O24/c1-19-38(66-29(52)12-6-20-3-8-22(60-2)9-4-20)40(68-43-35(57)34(56)32(54)27(65-43)17-62-28(51)11-7-21-5-10-24(49)25(50)15-21)37(59)45(63-19)67-39-23-13-14-61-42(30(23)46(18-48)41(39)70-46)69-44-36(58)33(55)31(53)26(16-47)64-44/h3-15,19,23,26-27,30-45,47-50,53-59H,16-18H2,1-2H3/b11-7+,12-6+/t19-,23-,26-,27+,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45+,46-/m0/s1

> <INCHI_KEY>
GHRKEJJYQIVRKU-FTDVYQDVSA-N

> <FORMULA>
C46H56O24

> <MOLECULAR_WEIGHT>
992.93

> <EXACT_MASS>
992.316152683

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
97.51217889480506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5S,6S)-3-hydroxy-2-{[(1R,2R,4R,5R,6S,10R)-2-(hydroxymethyl)-10-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-5-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-4-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-0.6235854073333347

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.738641490685145

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207524269972746

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649092518618426

> <JCHEM_POLAR_SURFACE_AREA>
361.50000000000006

> <JCHEM_REFRACTIVITY>
230.03480000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5S,6S)-3-hydroxy-2-{[(1R,2R,4R,5R,6S,10R)-2-(hydroxymethyl)-10-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-5-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-4-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -4.103  -5.798   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.716  -5.129   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.443  -5.996   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.556  -7.531   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.943  -8.201   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.216  -7.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.603  -8.004   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.717  -9.539   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.444 -10.406   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.104 -10.209   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.218 -11.744   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.605 -12.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.719 -13.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.106 -14.619   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.379 -13.752   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.265 -12.217   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.878 -11.547   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -12.766 -14.422   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -14.039 -13.555   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.057  -9.736   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.784 -10.603   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.397  -9.934   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.876 -10.800   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.762 -12.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.625 -13.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.898 -12.139   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.285 -12.808   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.739 -14.541   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.035 -13.202   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.263 -10.131   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.536 -10.997   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.923 -10.328   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.037  -8.792   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.196 -11.194   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.583 -10.525   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.856 -11.392   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.243 -10.722   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.516 -11.589   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.403 -13.125   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.016 -13.794   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.742 -12.927   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.902 -15.330   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.676 -13.991   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.283  -8.398   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.056  -5.326   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.058  -3.790   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.368  -2.980   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.001  -1.484   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.534  -1.370   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.117  -2.796   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.060  -1.578   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.582   0.169   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.939   0.898   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.114  -0.419   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.592  -0.850   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.958  -2.345   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.846  -3.411   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.747   1.077   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.859   2.142   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.493   3.638   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.605   4.703   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.084   4.272   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.450   2.777   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.338   1.711   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       4.704   0.216   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.929   2.346   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.196   5.337   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       3.239   6.199   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       4.351   7.264   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -5.376  -4.932   0.000  0.00  0.00           C+0
CONECT    1    2    6   70                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44    4                                                            
CONECT   45    3   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48   57                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   51   52                                             
CONECT   50   49   46   51                                                  
CONECT   51   50   49                                                       
CONECT   52   49   53                                                       
CONECT   53   52                                                            
CONECT   54   48   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   47                                                       
CONECT   58   54   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   68                                                  
CONECT   62   61   63   67                                                  
CONECT   63   62   64   66                                                  
CONECT   64   63   59   65                                                  
CONECT   65   64                                                            
CONECT   66   63                                                            
CONECT   67   62                                                            
CONECT   68   61   69                                                       
CONECT   69   68                                                            
CONECT   70    1                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  154    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-{[(2R,3S,4R,5S,6S)-3-hydroxy-2-{[(1R,2R,4R,5R,6S,10R)-2-(hydroxymethyl)-10-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl]oxy}-5-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-4-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₆H₅₆O₂₄

Average Mass

992.9300 Da

Monoisotopic Mass

992.31615 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(\C=C\C(=O)O[C@H]2[C@H](C)O[C@H](O[C@H]3[C@H]4O[C@@]4(CO)[C@H]4[C@@H]3C=CO[C@@H]4O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](O)[C@@H](O)[C@@H]2O)C=C1

InChI Identifier

InChI=1S/C46H56O24/c1-19-38(66-29(52)12-6-20-3-8-22(60-2)9-4-20)40(68-43-35(57)34(56)32(54)27(65-43)17-62-28(51)11-7-21-5-10-24(49)25(50)15-21)37(59)45(63-19)67-39-23-13-14-61-42(30(23)46(18-48)41(39)70-46)69-44-36(58)33(55)31(53)26(16-47)64-44/h3-15,19,23,26-27,30-45,47-50,53-59H,16-18H2,1-2H3/b11-7+,12-6+/t19-,23-,26-,27+,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45+,46-/m0/s1

InChI Key

GHRKEJJYQIVRKU-FTDVYQDVSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Buddleja japonica	LOTUS Database	35616633
Buddleja japonica Hemsl.	Plant	KNApSAcK

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

Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Catechol
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	0.91	ALOGPS
logP	-0.62	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	361.5 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	230.03 m³·mol⁻¹	ChemAxon
Polarizability	97.51 Å³	ChemAxon
Number of Rings	8	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

162953076

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Buddlejoside A13 (NP0074690)

MOL for NP0074690 (Buddlejoside A13)

3D MOL for NP0074690 (Buddlejoside A13)

3D SDF for NP0074690 (Buddlejoside A13)

3D-SDF for NP0074690 (Buddlejoside A13)

PDB for NP0074690 (Buddlejoside A13)

3D PDB for NP0074690 (Buddlejoside A13)

SMILES for NP0074690 (Buddlejoside A13)

INCHI for NP0074690 (Buddlejoside A13)

Structure for NP0074690 (Buddlejoside A13)

3D Structure for NP0074690 (Buddlejoside A13)