NP-MRD: Showing NP-Card for Cinncassiol D2 glucoside (NP0336334)

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Record Information

Version

2.0

Created at

2024-09-11 05:45:56 UTC

Updated at

2024-09-11 05:45:56 UTC

NP-MRD ID

NP0336334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cinncassiol D2 glucoside

Description

Based on a literature review very few articles have been published on Cinncassiol D2 glucoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308182D          

 37 42  0  0  0  0            999 V2000
    0.6092    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    1.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    1.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    2.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    3.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    1.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    2.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501    3.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    3.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    4.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -1.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  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
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
  8 25  1  0  0  0  0
  7 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 27  1  0  0  0  0
  6 37  1  0  0  0  0
M  END


  Mrv2104 05262308182D          

 37 42  0  0  0  0            999 V2000
    0.6092    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    1.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    1.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    2.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    3.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    1.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    2.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501    3.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    3.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    4.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -1.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  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
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
  8 25  1  0  0  0  0
  7 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 27  1  0  0  0  0
  6 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CCC(C)(O)C42)C13C

> <INCHI_IDENTIFIER>
InChI=1/C26H42O11/c1-11(9-35-20-17(30)16(29)15(28)13(8-27)36-20)12-7-14-21(2)10-25(33)23(12,4)26(14,34)19(37-25)18-22(3,31)5-6-24(18,21)32/h11-20,27-34H,5-10H2,1-4H3

> <INCHI_KEY>
UPEGWQJBOXUCSZ-UHFFFAOYNA-N

> <FORMULA>
C26H42O11

> <MOLECULAR_WEIGHT>
530.611

> <EXACT_MASS>
530.272712172

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.00611088196986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.0^{2,6}.0^{7,13}.0^{10,14}]pentadecane-3,6,9,14-tetrol

> <JCHEM_LOGP>
-2.1519679046666678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.238177720285718

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.453967817686447

> <JCHEM_PKA_STRONGEST_BASIC>
-2.970850898800826

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
125.30129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,7,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.0^{2,6}.0^{7,13}.0^{10,14}]pentadecane-3,6,9,14-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

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       1.137   0.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.471   0.050   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.935   0.526   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.841  -0.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.935  -1.966   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.471  -1.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.137  -2.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.450   2.011   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.661   0.526   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.197   0.050   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.197  -1.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.661  -1.966   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.566  -0.720   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.106  -0.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.876   0.614   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.106   1.947   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.631   2.036   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.089   1.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.876  -2.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.130  -3.792   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.675   2.944   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.121   2.051   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.069   1.568   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.072  -0.563   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.826  -0.498   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.417   3.281   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.877   3.281   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.107   4.615   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.877   5.949   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.417   5.948   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.187   4.615   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.186   1.947   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.727   4.615   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.187   7.282   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.107   7.282   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.877   8.616   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.632  -3.021   0.000  0.00  0.00           O+0
CONECT    1    2   10   22                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4   17   23                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5    7   37                                             
CONECT    7    6   11   20   25                                             
CONECT    8    9   21   22   25                                             
CONECT    9    8   10   13   18                                             
CONECT   10    1    9   11   24                                             
CONECT   11    7   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    9   12   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   27                                                       
CONECT   17    3                                                            
CONECT   18    9                                                            
CONECT   19   14                                                            
CONECT   20    7                                                            
CONECT   21    8                                                            
CONECT   22    1    8                                                       
CONECT   23    3                                                            
CONECT   24   10                                                            
CONECT   25    8    7                                                       
CONECT   26   27   31   32                                                  
CONECT   27   26   28   16                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   26   33                                                  
CONECT   32   26                                                            
CONECT   33   31                                                            
CONECT   34   30                                                            
CONECT   35   29   36                                                       
CONECT   36   35                                                            
CONECT   37    6                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂O₁₁

Average Mass

530.6110 Da

Monoisotopic Mass

530.27271 Da

IUPAC Name

3,7,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.0^{2,6}.0^{7,13}.0^{10,14}]pentadecane-3,6,9,14-tetrol

Traditional Name

3,7,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.0^{2,6}.0^{7,13}.0^{10,14}]pentadecane-3,6,9,14-tetrol

CAS Registry Number

Not Available

SMILES

CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CCC(C)(O)C42)C13C

InChI Identifier

InChI=1/C26H42O11/c1-11(9-35-20-17(30)16(29)15(28)13(8-27)36-20)12-7-14-21(2)10-25(33)23(12,4)26(14,34)19(37-25)18-22(3,31)5-6-24(18,21)32/h11-20,27-34H,5-10H2,1-4H3

InChI Key

UPEGWQJBOXUCSZ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-2.2	ChemAxon
pKa (Strongest Acidic)	11.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	125.3 m³·mol⁻¹	ChemAxon
Polarizability	55.01 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cinncassiol D2 glucoside (NP0336334)

MOL for NP0336334 (Cinncassiol D2 glucoside)

3D MOL for NP0336334 (Cinncassiol D2 glucoside)

3D SDF for NP0336334 (Cinncassiol D2 glucoside)

3D-SDF for NP0336334 (Cinncassiol D2 glucoside)

PDB for NP0336334 (Cinncassiol D2 glucoside)

3D PDB for NP0336334 (Cinncassiol D2 glucoside)

SMILES for NP0336334 (Cinncassiol D2 glucoside)

INCHI for NP0336334 (Cinncassiol D2 glucoside)

Structure for NP0336334 (Cinncassiol D2 glucoside)

3D Structure for NP0336334 (Cinncassiol D2 glucoside)