NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate (NP0293564)

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Record Information

Version

2.0

Created at

2022-09-10 01:38:08 UTC

Updated at

2022-09-10 01:38:08 UTC

NP-MRD ID

NP0293564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

Description

[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3-hydroxy-3-methylbut-1-en-1-yl)-5-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate 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. [(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate is found in Anodendron affine. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3-hydroxy-3-methylbut-1-en-1-yl)-5-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102203382D          

 55 58  0  0  1  0            999 V2000
   -1.8113   -3.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -2.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -2.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418   -2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488   -2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107   -3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -4.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -4.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -4.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1686   -5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -6.3616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8096   -6.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -6.8032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8985   -7.2447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5395   -6.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -7.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -8.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7960   -9.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -9.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -8.5143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0011   -9.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4465   -7.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -7.5878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9604   -8.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194   -7.7593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5744   -8.5439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -7.1462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6784   -7.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7628   -2.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4189   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9709   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0320   -1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8058   -0.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008   -1.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9979   -0.5992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8049   -0.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3569   -0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1639   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160    0.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1020    0.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6540    1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    0.7985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0401    1.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430    0.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9360    0.3569    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  1  0  0  0
 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  6  0  0  0
  9 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 36 43  2  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  1  1  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
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   -3.7927   -4.1087   -1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4518   -2.3788   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -1.2483    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -1.0041    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -0.0366    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    0.1301    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9932   -0.6621    0.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   -0.6090    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.7251    0.3058 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2872    0.7712    0.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886   -0.1395   -0.5164 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.0166   -0.8631    0.0187 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0557   -2.0945   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957   -1.8500   -2.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6847   -1.1778    1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7426    0.0513    3.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    0.9898    3.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4929    1.4173    2.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7447    2.4082    4.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    3.4826    2.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7980    1.8061    3.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4261   -0.6058    0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    0.2658   -0.4894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3991    0.4383   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2822    1.9384   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8719   -4.4749   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4865   -2.5800   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7864   -1.1819   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -2.4999   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5081    0.5035   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0293564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)\C=C\C1=CC(=CC(\C=C\C(C)(C)O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O20/c1-33(2,48)7-5-15-9-17(10-16(6-8-34(3,4)49)28(15)53-31-26(44)24(42)21(39)18(11-36)51-31)30(47)50-13-20-22(40)25(43)27(45)32(52-20)55-35(14-38)29(46)23(41)19(12-37)54-35/h5-10,18-27,29,31-32,36-46,48-49H,11-14H2,1-4H3/b7-5+,8-6+/t18-,19-,20-,21-,22-,23-,24+,25+,26-,27-,29+,31+,32-,35+/m1/s1

> <INCHI_KEY>
IVPYFUBJLVMEBF-FGPUJWTJSA-N

> <FORMULA>
C35H52O20

> <MOLECULAR_WEIGHT>
792.781

> <EXACT_MASS>
792.305194074

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
79.21336509299627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <JCHEM_LOGP>
-3.5257333320000006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.144969983501305

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.691916409391228

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953546503747

> <JCHEM_POLAR_SURFACE_AREA>
335.44

> <JCHEM_REFRACTIVITY>
185.10440000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.381  -6.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.701  -5.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.195  -5.056   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.021  -3.870   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.208  -5.696   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.238  -4.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.744  -4.872   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.220  -6.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.727  -6.657   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.203  -8.121   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -11.709  -8.442   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -9.172  -9.266   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.648 -10.731   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.618 -11.875   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.111 -11.555   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.081 -12.699   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.574 -12.379   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.544 -13.524   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.513 -12.379   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.007 -12.699   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.790 -14.429   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.314 -15.893   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.219 -17.139   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.593 -18.546   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.774 -15.893   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.869 -17.139   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.298 -14.429   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.833 -13.953   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.557 -14.164   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.526 -15.308   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.063 -14.484   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.539 -15.949   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.093 -13.340   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.600 -13.660   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.757  -5.512   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.281  -4.048   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.312  -2.903   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.818  -3.224   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.849  -2.079   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.879  -0.935   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.993  -3.110   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.704  -1.049   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.775  -3.728   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.299  -2.263   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.329  -1.119   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.836  -1.439   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -11.866  -0.294   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.373  -0.614   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -14.403   0.530   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -11.390   1.170   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -12.421   2.315   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.884   1.491   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.408   2.955   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.854   0.346   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.347   0.666   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   35                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21   27                                             
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   16   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   14   34                                                  
CONECT   34   33                                                            
CONECT   35    9   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   36    7   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   45   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3-hydroxy-3-methylbut-1-en-1-yl)-5-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid	Generator

Chemical Formula

C₃₅H₅₂O₂₀

Average Mass

792.7810 Da

Monoisotopic Mass

792.30519 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)\C=C\C1=CC(=CC(\C=C\C(C)(C)O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C35H52O20/c1-33(2,48)7-5-15-9-17(10-16(6-8-34(3,4)49)28(15)53-31-26(44)24(42)21(39)18(11-36)51-31)30(47)50-13-20-22(40)25(43)27(45)32(52-20)55-35(14-38)29(46)23(41)19(12-37)54-35/h5-10,18-27,29,31-32,36-46,48-49H,11-14H2,1-4H3/b7-5+,8-6+/t18-,19-,20-,21-,22-,23-,24+,25+,26-,27-,29+,31+,32-,35+/m1/s1

InChI Key

IVPYFUBJLVMEBF-FGPUJWTJSA-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
Anodendron affine	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
C-glycosyl compound
Disaccharide
O-glycosyl compound
Benzoate ester
Cinnamyl alcohol
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Styrene
Phenol ether
Ketal
Monocyclic benzene moiety
Benzenoid
Oxane
Tertiary alcohol
Oxolane
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
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	-3.5	ChemAxon
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	335.44 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	185.1 m³·mol⁻¹	ChemAxon
Polarizability	79.21 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

8163447

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9987862

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate (NP0293564)

MOL for NP0293564 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D MOL for NP0293564 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D SDF for NP0293564 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D-SDF for NP0293564 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

PDB for NP0293564 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D PDB for NP0293564 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

SMILES for NP0293564 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

INCHI for NP0293564 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

Structure for NP0293564 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D Structure for NP0293564 ([(2r,3s,4s,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis[(1e)-3-hydroxy-3-methylbut-1-en-1-yl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)