NP-MRD: Showing NP-Card for 4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate (NP0240178)

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Record Information

Version

2.0

Created at

2022-09-06 23:55:27 UTC

Updated at

2022-09-06 23:55:28 UTC

NP-MRD ID

NP0240178

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate

Description

4-({[6-({[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate is found in Sambucus ebulus. 4-({[6-({[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241514462D          

 40 43  0  0  0  0            999 V2000
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  8 40  1  0  0  0  0
 34 40  1  0  0  0  0
M  END

     RDKit          3D

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    3.0906   -0.0990   -0.7733 C   0  0  1  0  0  0  0  0  0  0  0  0
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 39 79  1  0
 40 80  1  6
M  END


  Mrv1533004241514462D          

 40 43  0  0  0  0            999 V2000
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4375   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -0.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -0.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -2.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  8 40  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240178

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1OC=C(COC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C2CC(=O)C(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O14/c1-11(2)4-17(29)40-23-18-12(3)15(28)5-14(18)13(6-35-23)7-36-24-21(32)20(31)19(30)16(39-24)8-37-25-22(33)26(34,9-27)10-38-25/h6,11-12,14,16,18-25,27,30-34H,4-5,7-10H2,1-3H3

> <INCHI_KEY>
PQBSXAUWSRUXOK-UHFFFAOYSA-N

> <FORMULA>
C26H40O14

> <MOLECULAR_WEIGHT>
576.592

> <EXACT_MASS>
576.241805968

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.469606215754425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.7065723970000013

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.318194695370565

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.705004116446371

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
131.4358

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1H,4aH,5H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      11.455   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.122   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.454   6.160   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.454   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.454  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.121  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.121  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.453  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.453  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.699  -4.485   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.223  -3.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.683  -3.020   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.844  -1.489   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.177  -2.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.701  -1.235   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.207  -4.485   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.743  -4.961   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.454  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.454  -9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.122  -7.700   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.122  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   40                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   26                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   22   19   27                                                  
CONECT   27   26                                                            
CONECT   28   16   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   14   33                                                  
CONECT   33   32                                                            
CONECT   34   11   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    8   34                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₆H₄₀O₁₄

Average Mass

576.5920 Da

Monoisotopic Mass

576.24181 Da

IUPAC Name

4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

Traditional Name

4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1H,4aH,5H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1OC=C(COC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C2CC(=O)C(C)C12

InChI Identifier

InChI=1S/C26H40O14/c1-11(2)4-17(29)40-23-18-12(3)15(28)5-14(18)13(6-35-23)7-36-24-21(32)20(31)19(30)16(39-24)8-37-25-22(33)26(34,9-27)10-38-25/h6,11-12,14,16,18-25,27,30-34H,4-5,7-10H2,1-3H3

InChI Key

PQBSXAUWSRUXOK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sambucus ebulus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Disaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Fatty acyl
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Cyclic ketone
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	ALOGPS
logP	-1.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	131.44 m³·mol⁻¹	ChemAxon
Polarizability	58.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

LOTUS database [Link]

Showing NP-Card for 4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate (NP0240178)

MOL for NP0240178 (4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D MOL for NP0240178 (4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D SDF for NP0240178 (4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D-SDF for NP0240178 (4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

PDB for NP0240178 (4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D PDB for NP0240178 (4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

SMILES for NP0240178 (4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

INCHI for NP0240178 (4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

Structure for NP0240178 (4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)

3D Structure for NP0240178 (4-({[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-7-methyl-6-oxo-1h,4ah,5h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate)