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Showing NP-Card for Kelampayoside A (NP0049203)

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Record Information
Version2.0
Created at2022-03-17 21:08:44 UTC
Updated at2022-03-17 21:08:44 UTC
NP-MRD IDNP0049203
Secondary Accession NumbersNone
Natural Product Identification
Common NameKelampayoside A
Description Kelampayoside A is found in Acer nikoense , Adina polycephala Benth, Alibertia edulis, Anthocephalus chinensis , Betula ermanii, Betula maximowicziana, Bretschneidera sinensis, Carallia brachiata, Dracaena cambodiana, Morinda coreia, Nauclea orientalis , Neolamarckia cadamba, Smilax glabra and Strychnos axillaris.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049203 (Kelampayoside A)


  Mrv1652305221920352D          

 33 35  0  0  0  0            999 V2000
   -3.6810  -10.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930   -8.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575   -9.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -7.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -7.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316   -8.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -8.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521   -8.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094   -5.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960   -9.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081   -7.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -9.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -6.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -5.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27  1  1  0  0  0  0
 27 10  1  0  0  0  0
 28  2  1  0  0  0  0
 28 11  1  0  0  0  0
 29  3  1  0  0  0  0
 29 16  1  0  0  0  0
 30  6  1  0  0  0  0
 30 19  1  0  0  0  0
 31  8  1  0  0  0  0
 31 19  1  0  0  0  0
 32  9  1  0  0  0  0
 32 18  1  0  0  0  0
 33 12  1  0  0  0  0
 33 18  1  0  0  0  0
M  END
Download

3D MOL for NP0049203 (Kelampayoside A)

Download
3D SDF for NP0049203 (Kelampayoside A)

  Mrv1652305221920352D          

 33 35  0  0  0  0            999 V2000
   -3.6810  -10.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930   -8.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575   -9.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -7.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -7.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316   -8.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -8.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521   -8.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094   -5.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960   -9.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081   -7.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -9.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -6.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -5.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27  1  1  0  0  0  0
 27 10  1  0  0  0  0
 28  2  1  0  0  0  0
 28 11  1  0  0  0  0
 29  3  1  0  0  0  0
 29 16  1  0  0  0  0
 30  6  1  0  0  0  0
 30 19  1  0  0  0  0
 31  8  1  0  0  0  0
 31 19  1  0  0  0  0
 32  9  1  0  0  0  0
 32 18  1  0  0  0  0
 33 12  1  0  0  0  0
 33 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049203

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3

> <INCHI_KEY>
CKGKQISENBKOCA-UHFFFAOYSA-N

> <FORMULA>
C20H30O13

> <MOLECULAR_WEIGHT>
478.4444

> <EXACT_MASS>
478.168641046

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.51455052048997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-2.3479004560000005

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.311723442969438

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.701739641197952

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
185.98999999999998

> <JCHEM_REFRACTIVITY>
106.24309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049203 (Kelampayoside A)
Download
PDB for NP0049203 (Kelampayoside A)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -6.871 -19.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.187 -16.169   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.561 -17.576   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.687 -15.406   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.845 -13.838   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.851  -7.448   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.832  -1.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.556  -3.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.313 -13.999   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.592 -16.652   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.750 -15.084   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.756  -8.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.287  -8.532   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.193  -9.778   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.566 -11.185   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.124 -16.491   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.048  -3.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.035 -11.346   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.339  -1.601   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.914  -7.126   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.724  -9.617   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.471 -12.431   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.512  -2.854   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.771  -1.281   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.966 -18.059   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.282 -14.923   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.029 -17.737   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.477  -6.041   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.032  -4.795   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.408 -12.753   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.129 -10.100   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4    9   10                                                       
CONECT    5    9   11                                                       
CONECT    6   12   30                                                       
CONECT    7   20   21                                                       
CONECT    8   20   31                                                       
CONECT    9    4    5   32                                                  
CONECT   10    4   16   27                                                  
CONECT   11    5   16   28                                                  
CONECT   12    6   13   33                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   18   24                                                  
CONECT   16   10   11   29                                                  
CONECT   17   19   20   25                                                  
CONECT   18   15   32   33                                                  
CONECT   19   17   30   31                                                  
CONECT   20    7    8   17   26                                             
CONECT   21    7                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   17                                                            
CONECT   26   20                                                            
CONECT   27    1   10                                                       
CONECT   28    2   11                                                       
CONECT   29    3   16                                                       
CONECT   30    6   19                                                       
CONECT   31    8   19                                                       
CONECT   32    9   18                                                       
CONECT   33   12   18                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

Download
3D PDB for NP0049203 (Kelampayoside A)
Download
SMILES for NP0049203 (Kelampayoside A)
COC1=CC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)=CC(OC)=C1OC
Download
INCHI for NP0049203 (Kelampayoside A)
InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC20H30O13
Average Mass478.4444 Da
Monoisotopic Mass478.16864 Da
IUPAC Name2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
Traditional Name2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
CAS Registry Number87562-76-3
SMILES
COC1=CC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)=CC(OC)=C1OC
InChI Identifier
InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3
InChI KeyCKGKQISENBKOCA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acer nikoensePlant
Adina polycephala BenthPlant
Alibertia edulisLOTUS Database
Anthocephalus chinensisPlant
Betula ermaniiLOTUS Database
Betula maximowiczianaLOTUS Database
Bretschneidera sinensisLOTUS Database
Carallia brachiataLOTUS Database
Cinnamomum aromaticumFooDB
Dracaena cambodianaLOTUS Database
Morinda coreiaLOTUS Database
Nauclea orientalisPlant
Neolamarckia cadambaLOTUS Database
Smilax glabraLOTUS Database
Strychnos axillarisLOTUS Database
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.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentPhenolic glycosides  
Alternative Parents
Substituents
  • Phenolic glycoside
    • 

  • Disaccharide
    • 

  • O-glycosyl compound
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP-0.99ALOGPS
logP-2.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)11.7ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area185.99 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity106.24 m³·mol⁻¹ChemAxon
Polarizability46.51 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018122  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13922633  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available