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Showing NP-Card for Cinncassiol D4 2-glucoside (NP0335967)

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Record Information
Version2.0
Created at2024-09-11 04:06:01 UTC
Updated at2024-09-11 04:06:01 UTC
NP-MRD IDNP0335967
Secondary Accession NumbersNone
Natural Product Identification
Common NameCinncassiol D4 2-glucoside
DescriptionCinncassiol D4 2-glucoside belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on Cinncassiol D4 2-glucoside.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335967 (Cinncassiol D4 2-glucoside)


  Mrv2104 05262306382D          

 36 41  0  0  0  0            999 V2000
   -0.6182   -2.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    2.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306    3.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    4.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    1.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197    1.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    0.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -2.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905   -0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873    4.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    3.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    3.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    3.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  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
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  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
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
Download

3D MOL for NP0335967 (Cinncassiol D4 2-glucoside)

Download
3D SDF for NP0335967 (Cinncassiol D4 2-glucoside)

  Mrv2104 05262306382D          

 36 41  0  0  0  0            999 V2000
   -0.6182   -2.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    2.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306    3.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    4.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    1.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197    1.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    0.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -2.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905   -0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873    4.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    3.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    3.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    3.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  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
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  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
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335967

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(OC5OC(CO)C(O)C(O)C5O)C(C)C42)C13C

> <INCHI_IDENTIFIER>
InChI=1/C26H42O10/c1-10(2)12-6-15-22(4)9-25(32)23(12,5)26(15,33)20(36-25)16-11(3)13(7-24(16,22)31)34-21-19(30)18(29)17(28)14(8-27)35-21/h10-21,27-33H,6-9H2,1-5H3

> <INCHI_KEY>
ISSKLTGTEWBALZ-UHFFFAOYNA-N

> <FORMULA>
C26H42O10

> <MOLECULAR_WEIGHT>
514.612

> <EXACT_MASS>
514.277797552

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.19200929906836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.042720017000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.239826042579786

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.454440903227555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428212643

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
123.60019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335967 (Cinncassiol D4 2-glucoside)
Download
PDB for NP0335967 (Cinncassiol D4 2-glucoside)
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  O   UNK     0      -1.154  -3.740   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.605  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.045  -0.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.479  -0.321   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.775  -1.153   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.527   4.687   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.279   6.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.470   7.182   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.222   8.701   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.702   3.281   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.894   4.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.335   3.712   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.583   2.192   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.391   1.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.902   1.608   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.069   0.312   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.749   1.617   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.628  -4.601   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.122  -4.920   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.644  -6.384   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.926  -5.502   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.486  -3.961   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.092  -3.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.455  -2.166   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.036  -1.430   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.825  -2.530   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.366  -2.806   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.008   0.724   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.595   0.110   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.276  -1.705   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.055  -4.621   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.275  -6.162   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.590   8.271   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.838   6.751   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.646   5.776   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.206   6.321   0.000  0.00  0.00           O+0
CONECT    1    2   31                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4                                                            
CONECT    6    7   12                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   35                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    4   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16    3   15   17   29                                             
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   23                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   21   23   26   31                                             
CONECT   23   19   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26    2   22   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   16   25   28   30                                             
CONECT   30   29   31                                                       
CONECT   31    1   22   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34    7   33   35                                                  
CONECT   35   11   34   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

Download
3D PDB for NP0335967 (Cinncassiol D4 2-glucoside)
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SMILES for NP0335967 (Cinncassiol D4 2-glucoside)
CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(OC5OC(CO)C(O)C(O)C5O)C(C)C42)C13C
Download
INCHI for NP0335967 (Cinncassiol D4 2-glucoside)
InChI=1/C26H42O10/c1-10(2)12-6-15-22(4)9-25(32)23(12,5)26(15,33)20(36-25)16-11(3)13(7-24(16,22)31)34-21-19(30)18(29)17(28)14(8-27)35-21/h10-21,27-33H,6-9H2,1-5H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC26H42O10
Average Mass514.6120 Da
Monoisotopic Mass514.27780 Da
IUPAC Name3,7,10-trimethyl-11-(propan-2-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[7.5.1.0^{2,6}.0^{7,13}.0^{10,14}]pentadecane-6,9,14-triol
Traditional Name11-isopropyl-3,7,10-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[7.5.1.0^{2,6}.0^{7,13}.0^{10,14}]pentadecane-6,9,14-triol
CAS Registry NumberNot Available
SMILES
CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(OC5OC(CO)C(O)C(O)C5O)C(C)C42)C13C
InChI Identifier
InChI=1/C26H42O10/c1-10(2)12-6-15-22(4)9-25(32)23(12,5)26(15,33)20(36-25)16-11(3)13(7-24(16,22)31)34-21-19(30)18(29)17(28)14(8-27)35-21/h10-21,27-33H,6-9H2,1-5H3
InChI KeyISSKLTGTEWBALZ-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentDiterpene glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • Diterpenoid
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxepane
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Hemiacetal
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP-1ChemAxon
pKa (Strongest Acidic)11.45ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity123.6 m³·mol⁻¹ChemAxon
Polarizability54.19 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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