Np mrd loader

Showing NP-Card for Pallidol 3,3''-diglucoside (NP0335310)

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Record Information
Version2.0
Created at2024-09-11 01:01:02 UTC
Updated at2024-09-11 01:01:03 UTC
NP-MRD IDNP0335310
Secondary Accession NumbersNone
Natural Product Identification
Common NamePallidol 3,3''-diglucoside
DescriptionPallidol 3,3''-diglucoside 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. Based on a literature review very few articles have been published on Pallidol 3,3''-diglucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335310 (Pallidol 3,3''-diglucoside)


  Mrv2104 05262303332D          

 56 63  0  0  0  0            999 V2000
   -0.8132    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    5.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    3.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    4.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865    6.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    3.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    4.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913    3.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    3.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326    3.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394    4.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7757    1.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    7.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    1.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706    3.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069    3.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224    2.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    4.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    2.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    4.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    4.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    1.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 11  1  0  0  0  0
 20 10  2  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  2  0  0  0  0
 24 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 21  2  0  0  0  0
 29 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  2  0  0  0  0
 30 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 22  1  0  0  0  0
 31 27  1  0  0  0  0
 32 21  1  0  0  0  0
 32 28  1  0  0  0  0
 32 31  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 13  1  0  0  0  0
 42 14  1  0  0  0  0
 43 17  1  0  0  0  0
 44 18  1  0  0  0  0
 45 23  1  0  0  0  0
 46 24  1  0  0  0  0
 47 33  1  0  0  0  0
 48 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50 36  1  0  0  0  0
 51 37  1  0  0  0  0
 52 38  1  0  0  0  0
 53 19  1  0  0  0  0
 53 39  1  0  0  0  0
 54 20  1  0  0  0  0
 54 40  1  0  0  0  0
 55 25  1  0  0  0  0
 55 39  1  0  0  0  0
 56 26  1  0  0  0  0
 56 40  1  0  0  0  0
M  END
Download

3D MOL for NP0335310 (Pallidol 3,3''-diglucoside)

Download
3D SDF for NP0335310 (Pallidol 3,3''-diglucoside)

  Mrv2104 05262303332D          

 56 63  0  0  0  0            999 V2000
   -0.8132    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    5.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    3.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    4.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865    6.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    3.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    4.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913    3.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    3.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326    3.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394    4.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7757    1.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    7.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    1.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706    3.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069    3.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224    2.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    4.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    2.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    4.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    4.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    1.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 11  1  0  0  0  0
 20 10  2  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  2  0  0  0  0
 24 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 21  2  0  0  0  0
 29 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  2  0  0  0  0
 30 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 22  1  0  0  0  0
 31 27  1  0  0  0  0
 32 21  1  0  0  0  0
 32 28  1  0  0  0  0
 32 31  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 13  1  0  0  0  0
 42 14  1  0  0  0  0
 43 17  1  0  0  0  0
 44 18  1  0  0  0  0
 45 23  1  0  0  0  0
 46 24  1  0  0  0  0
 47 33  1  0  0  0  0
 48 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50 36  1  0  0  0  0
 51 37  1  0  0  0  0
 52 38  1  0  0  0  0
 53 19  1  0  0  0  0
 53 39  1  0  0  0  0
 54 20  1  0  0  0  0
 54 40  1  0  0  0  0
 55 25  1  0  0  0  0
 55 39  1  0  0  0  0
 56 26  1  0  0  0  0
 56 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335310

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC3=C(C(C4C3C(C3=C4C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/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

> <INCHI_KEY>
BYOGHJOVDNNJNN-UHFFFAOYNA-N

> <FORMULA>
C40H42O16

> <MOLECULAR_WEIGHT>
778.76

> <EXACT_MASS>
778.247285272

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
78.52711336816027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[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(7),3,5,10(15),11,13-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.7780183653333319

> <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>
-3.6789465892551747

> <JCHEM_POLAR_SURFACE_AREA>
279.68

> <JCHEM_REFRACTIVITY>
192.23080000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[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(7),3,5,10(15),11,13-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335310 (Pallidol 3,3''-diglucoside)
Download
PDB for NP0335310 (Pallidol 3,3''-diglucoside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.518   1.569   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.129   1.902   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.146   9.986   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.501   9.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.326   0.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.320   0.374   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.954  11.514   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.693  11.182   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.706   7.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.334   4.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.451   5.273   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.079   6.283   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.566   8.796   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.193   2.759   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.291   2.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.918   9.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.093  -0.556   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.535  12.112   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.161   6.785   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.789   4.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.541   6.283   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.169   5.273   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.286   4.265   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.914   7.290   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.401   7.789   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.028   3.767   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.482   4.028   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.110   7.528   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.831   4.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.459   6.785   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.641   5.081   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.013   6.475   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.690   6.276   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.318   5.279   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.525   5.269   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.153   6.286   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.071   5.775   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.698   5.781   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.781   7.287   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.409   4.269   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.020   8.291   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.648   3.265   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.285  -2.085   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.343  13.640   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.576   2.753   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.204   8.803   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -11.145   5.771   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.773   5.784   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -8.815   3.757   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.443   7.799   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.906   4.767   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.533   6.788   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.326   7.792   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.954   3.763   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.946   8.294   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.573   3.261   0.000  0.00  0.00           O+0
CONECT    1    5   15                                                       
CONECT    2    6   15                                                       
CONECT    3    7   16                                                       
CONECT    4    8   16                                                       
CONECT    5    1   17                                                       
CONECT    6    2   17                                                       
CONECT    7    3   18                                                       
CONECT    8    4   18                                                       
CONECT    9   19   21                                                       
CONECT   10   20   22                                                       
CONECT   11   19   23                                                       
CONECT   12   20   24                                                       
CONECT   13   25   41                                                       
CONECT   14   26   42                                                       
CONECT   15    1    2   27                                                  
CONECT   16    3    4   28                                                  
CONECT   17    5    6   43                                                  
CONECT   18    7    8   44                                                  
CONECT   19    9   11   53                                                  
CONECT   20   10   12   54                                                  
CONECT   21    9   29   32                                                  
CONECT   22   10   30   31                                                  
CONECT   23   11   29   45                                                  
CONECT   24   12   30   46                                                  
CONECT   25   13   33   55                                                  
CONECT   26   14   34   56                                                  
CONECT   27   15   29   31                                                  
CONECT   28   16   30   32                                                  
CONECT   29   21   23   27                                                  
CONECT   30   22   24   28                                                  
CONECT   31   22   27   32                                                  
CONECT   32   21   28   31                                                  
CONECT   33   25   35   47                                                  
CONECT   34   26   36   48                                                  
CONECT   35   33   37   49                                                  
CONECT   36   34   38   50                                                  
CONECT   37   35   39   51                                                  
CONECT   38   36   40   52                                                  
CONECT   39   37   53   55                                                  
CONECT   40   38   54   56                                                  
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   37                                                            
CONECT   52   38                                                            
CONECT   53   19   39                                                       
CONECT   54   20   40                                                       
CONECT   55   25   39                                                       
CONECT   56   26   40                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

Download
3D PDB for NP0335310 (Pallidol 3,3''-diglucoside)
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SMILES for NP0335310 (Pallidol 3,3''-diglucoside)
OCC1OC(OC2=CC3=C(C(C4C3C(C3=C4C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O
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INCHI for NP0335310 (Pallidol 3,3''-diglucoside)
InChI=1/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
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View in JSmol
SynonymsNot Available
Chemical FormulaC40H42O16
Average Mass778.7600 Da
Monoisotopic Mass778.24729 Da
IUPAC Name2-{[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(7),3,5,10(15),11,13-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[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(7),3,5,10(15),11,13-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=CC3=C(C(C4C3C(C3=C4C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O
InChI Identifier
InChI=1/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
InChI KeyBYOGHJOVDNNJNN-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentPhenolic 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.78ChemAxon
pKa (Strongest Acidic)9.22ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area279.68 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity192.23 m³·mol⁻¹ChemAxon
Polarizability78.53 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available