NP-MRD: Showing NP-Card for Pallidol 3, 3''-diglucoside (NP0340015)

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Record Information

Version

2.0

Created at

2024-09-12 01:00:43 UTC

Updated at

2024-09-12 01:00:43 UTC

NP-MRD ID

NP0340015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pallidol 3, 3''-diglucoside

Description

2-{[(1R,8R,9R,16R)-6,14-dihydroxy-8,16-bis(4-hydroxyphenyl)-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-2(7),3,5,10(15),11,13-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 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. 2-{[(1R,8R,9R,16R)-6,14-dihydroxy-8,16-bis(4-hydroxyphenyl)-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-2(7),3,5,10(15),11,13-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Pallilol 3,3&quot;-diglucoside
  Mrv1652304022019492D          

 58 65  0  0  1  0            999 V2000
    0.5002    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    0.3773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9874    0.2932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1612   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   -0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -0.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -2.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -0.3773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5002   -1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -0.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1612    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    0.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    2.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888   -2.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    2.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -2.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -4.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -4.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -5.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269   -2.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269   -4.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    2.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    4.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    4.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    2.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    2.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    4.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    5.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
  3 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 37 36  1  0  0  0  0
 36 38  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 44  1  0  0  0  0
 41 45  1  0  0  0  0
 40 46  1  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 53  1  0  0  0  0
 52 48  1  0  0  0  0
 48 53  1  0  0  0  0
 52 54  1  0  0  0  0
 51 55  1  0  0  0  0
 50 56  1  0  0  0  0
 49 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

Pallilol 3,3&quot;-diglucoside
  Mrv1652304022019492D          

 58 65  0  0  1  0            999 V2000
    0.5002    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    0.3773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9874    0.2932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1612   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768   -0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -0.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -2.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -0.3773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5002   -1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -0.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1612    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    0.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    2.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888   -2.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    2.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -2.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -4.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -4.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -5.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269   -2.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269   -4.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    2.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    4.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    4.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    2.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    2.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    4.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    5.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
  3 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 37 36  1  0  0  0  0
 36 38  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 44  1  0  0  0  0
 41 45  1  0  0  0  0
 40 46  1  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 53  1  0  0  0  0
 52 48  1  0  0  0  0
 48 53  1  0  0  0  0
 52 54  1  0  0  0  0
 51 55  1  0  0  0  0
 50 56  1  0  0  0  0
 49 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0340015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@@H](C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O16/c41-13-25-33(47)35(49)37(51)39(55-25)53-19-9-21-29(23(45)11-19)27(15-1-5-17(43)6-2-15)31-22-10-20(54-40-38(52)36(50)34(48)26(14-42)56-40)12-24(46)30(22)28(32(21)31)16-3-7-18(44)8-4-16/h1-12,25-28,31-52H,13-14H2/t25?,26?,27-,28-,31+,32+,33?,34?,35?,36?,37?,38?,39?,40?/m1/s1

> <INCHI_KEY>
BYOGHJOVDNNJNN-OGXFPDPYSA-N

> <FORMULA>
C40H42O16

> <MOLECULAR_WEIGHT>
778.76

> <EXACT_MASS>
778.247285272

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
78.49178481147291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1R,8R,9R,16R)-6,14-dihydroxy-8,16-bis(4-hydroxyphenyl)-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.7780183653333319

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.684570552476718

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.223314669730149

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465892551743

> <JCHEM_POLAR_SURFACE_AREA>
279.67999999999995

> <JCHEM_REFRACTIVITY>
192.23080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1R,8R,9R,16R)-6,14-dihydroxy-8,16-bis(4-hydroxyphenyl)-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Pallilol 3,3&quot;-diglucoside                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  H   UNK     0       0.934   2.113   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.311   0.704   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.843   0.547   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.168  -0.958   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.503  -1.724   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.835  -0.951   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.508  -3.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.176  -4.038   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.840  -3.272   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.836  -1.732   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.311  -0.704   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -0.934  -2.113   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -1.843  -0.547   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.168   0.958   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.503   1.724   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.835   0.951   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.508   3.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.176   4.038   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.840   3.272   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.836   1.732   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.870  -1.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.391  -3.158   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.418  -4.305   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.925  -3.989   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.952  -5.137   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.405  -2.526   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.378  -1.379   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.870   1.695   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.391   3.158   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.418   4.305   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.925   3.989   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.952   5.137   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.405   2.526   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.378   1.379   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.180  -5.578   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.516  -6.344   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.850  -5.574   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.516  -7.884   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.850  -8.654   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.183  -7.884   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.183  -6.344   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.850 -10.194   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.516 -10.964   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.850  -4.034   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.517  -5.574   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.517  -8.654   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.180   5.578   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.516   6.344   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.850   8.654   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.183   7.884   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.183   6.344   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.850   5.574   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.516   7.884   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.850   4.034   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.517   5.574   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.517   8.654   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.850  10.194   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -3.516  10.964   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11   20                                             
CONECT    3    2    4   28                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10    2   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   47                                                  
CONECT   19   18   20                                                       
CONECT   20   19    2   14                                                  
CONECT   21   13   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21                                                       
CONECT   28    3   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35    8   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   41   36   44                                                  
CONECT   38   39   36                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   37   45                                                  
CONECT   42   39   43                                                       
CONECT   43   42                                                            
CONECT   44   37                                                            
CONECT   45   41                                                            
CONECT   46   40                                                            
CONECT   47   18   48                                                       
CONECT   48   47   52   53                                                  
CONECT   49   50   53   57                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   48   54                                                  
CONECT   53   49   48                                                       
CONECT   54   52                                                            
CONECT   55   51                                                            
CONECT   56   50                                                            
CONECT   57   49   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₆

Average Mass

778.7600 Da

Monoisotopic Mass

778.24729 Da

IUPAC Name

2-{[(1R,8R,9R,16R)-6,14-dihydroxy-8,16-bis(4-hydroxyphenyl)-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@@H](C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C40H42O16/c41-13-25-33(47)35(49)37(51)39(55-25)53-19-9-21-29(23(45)11-19)27(15-1-5-17(43)6-2-15)31-22-10-20(54-40-38(52)36(50)34(48)26(14-42)56-40)12-24(46)30(22)28(32(21)31)16-3-7-18(44)8-4-16/h1-12,25-28,31-52H,13-14H2/t25?,26?,27-,28-,31+,32+,33?,34?,35?,36?,37?,38?,39?,40?/m1/s1

InChI Key

BYOGHJOVDNNJNN-OGXFPDPYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Fatty acyl glycoside
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
Indane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Fatty acyl
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
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	1.52	ALOGPS
logP	0.78	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.22	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	279.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	192.23 m³·mol⁻¹	ChemAxon
Polarizability	78.49 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pallidol 3, 3''-diglucoside (NP0340015)

MOL for NP0340015 (Pallidol 3, 3''-diglucoside)

3D MOL for NP0340015 (Pallidol 3, 3''-diglucoside)

3D SDF for NP0340015 (Pallidol 3, 3''-diglucoside)

3D-SDF for NP0340015 (Pallidol 3, 3''-diglucoside)

PDB for NP0340015 (Pallidol 3, 3''-diglucoside)

3D PDB for NP0340015 (Pallidol 3, 3''-diglucoside)

SMILES for NP0340015 (Pallidol 3, 3''-diglucoside)

INCHI for NP0340015 (Pallidol 3, 3''-diglucoside)

Structure for NP0340015 (Pallidol 3, 3''-diglucoside)

3D Structure for NP0340015 (Pallidol 3, 3''-diglucoside)