NP-MRD: Showing NP-Card for Bulbineloneside E (NP0079817)

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Record Information

Version

1.0

Created at

2022-04-29 00:52:41 UTC

Updated at

2022-04-29 00:52:41 UTC

NP-MRD ID

NP0079817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bulbineloneside E

Description

1-(3-Acetyl-4-{[(2R,3R,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-4,5-dihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Bulbineloneside E is found in Bulbinella floribunda. Based on a literature review very few articles have been published on 1-(3-acetyl-4-{[(2R,3R,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-4,5-dihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202522D          

 51 56  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292202522D          

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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 32 35  1  1  0  0  0
 31 36  1  1  0  0  0
 37 36  1  6  0  0  0
 37 38  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
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 41 44  1  6  0  0  0
 40 45  1  1  0  0  0
 39 46  1  6  0  0  0
 46 47  1  0  0  0  0
 18 48  1  0  0  0  0
 15 49  1  0  0  0  0
 13 50  1  0  0  0  0
  3 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0079817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=C(O)C(=C(O)C=C1O[C@H]1OC[C@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O)C1=C(C)C=C(O)C2=C1C(=O)C1=CC=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34O17/c1-10-6-14(38)23-24(25(41)12-4-3-5-13(37)21(12)28(23)44)19(10)22-15(39)7-17(20(11(2)36)27(22)43)49-33-31(47)32(16(40)9-48-33)51-34-30(46)29(45)26(42)18(8-35)50-34/h3-7,16,18,26,29-35,37-40,42-43,45-47H,8-9H2,1-2H3/t16-,18-,26-,29+,30-,31+,32-,33+,34+/m0/s1

> <INCHI_KEY>
XGCASWJNESGTQB-SYUXXVFBSA-N

> <FORMULA>
C34H34O17

> <MOLECULAR_WEIGHT>
714.629

> <EXACT_MASS>
714.179599635

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
69.38168511437263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-acetyl-4-{[(2R,3R,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-4,5-dihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.6606049393333335

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.912297252264557

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.102224124866804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575266424

> <JCHEM_POLAR_SURFACE_AREA>
290.42999999999995

> <JCHEM_REFRACTIVITY>
170.23090000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-acetyl-4-{[(2R,3R,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.199   4.781   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -9.336  11.550   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.002  13.860   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   50                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   49                                                  
CONECT   16   15    9   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   48                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   28                                                       
CONECT   35   32                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   37   43                                                  
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39   47                                                       
CONECT   47   46                                                            
CONECT   48   18                                                            
CONECT   49   15                                                            
CONECT   50   13                                                            
CONECT   51    3                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₄O₁₇

Average Mass

714.6290 Da

Monoisotopic Mass

714.17960 Da

IUPAC Name

1-(3-acetyl-4-{[(2R,3R,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-4,5-dihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione

Traditional Name

1-(3-acetyl-4-{[(2R,3R,4S,5S)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(O)C(=C(O)C=C1O[C@H]1OC[C@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O)C1=C(C)C=C(O)C2=C1C(=O)C1=CC=CC(O)=C1C2=O

InChI Identifier

InChI=1S/C34H34O17/c1-10-6-14(38)23-24(25(41)12-4-3-5-13(37)21(12)28(23)44)19(10)22-15(39)7-17(20(11(2)36)27(22)43)49-33-31(47)32(16(40)9-48-33)51-34-30(46)29(45)26(42)18(8-35)50-34/h3-7,16,18,26,29-35,37-40,42-43,45-47H,8-9H2,1-2H3/t16-,18-,26-,29+,30-,31+,32-,33+,34+/m0/s1

InChI Key

XGCASWJNESGTQB-SYUXXVFBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bulbinella floribunda	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Phenolic glycoside
Alkyl-phenylketone
O-glycosyl compound
Glycosyl compound
Disaccharide
Phenylketone
Acetophenone
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Resorcinol
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	1.29	ALOGPS
logP	1.66	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	290.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	170.23 m³·mol⁻¹	ChemAxon
Polarizability	69.38 Å³	ChemAxon
Number of Rings	6	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

162903994

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bulbineloneside E (NP0079817)

MOL for NP0079817 (Bulbineloneside E)

3D MOL for NP0079817 (Bulbineloneside E)

3D SDF for NP0079817 (Bulbineloneside E)

3D-SDF for NP0079817 (Bulbineloneside E)

PDB for NP0079817 (Bulbineloneside E)

3D PDB for NP0079817 (Bulbineloneside E)

SMILES for NP0079817 (Bulbineloneside E)

INCHI for NP0079817 (Bulbineloneside E)

Structure for NP0079817 (Bulbineloneside E)

3D Structure for NP0079817 (Bulbineloneside E)