NP-MRD: Showing NP-Card for 2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0189216)

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Record Information

Version

2.0

Created at

2022-09-04 05:39:53 UTC

Updated at

2022-09-04 05:39:53 UTC

NP-MRD ID

NP0189216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Description

Lyciumoside IV belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Lyciumoside IV is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Lyciumoside IV has been detected, but not quantified in, a few different foods, such as coffee and coffee products, herbs and spices, and tea. This could make lyciumoside IV a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307092D          

 52 59  0  0  0  0            999 V2000
    2.5224   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004   -0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876   -2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8476   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3768   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   -1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834   -2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3534   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9831   -1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7717    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4364   -0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4014    0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0661   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5778    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2425   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7892   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4948   -0.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1770   -2.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2600   -0.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5195    0.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2075    1.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8723    0.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9656   -0.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415   -1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1595   -1.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3184   -0.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 20  5  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
 22  6  1  0  0  0  0
 23  9  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 24 22  1  0  0  0  0
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 26 15  1  0  0  0  0
 27 17  1  0  0  0  0
 28 19  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37  3  1  0  0  0  0
 37 10  1  0  0  0  0
 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 38  4  1  0  0  0  0
 38 11  1  0  0  0  0
 38 24  1  0  0  0  0
 38 28  1  0  0  0  0
 39 12  1  0  0  0  0
 39 19  1  0  0  0  0
 40 15  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  1  0  0  0  0
 43 31  1  0  0  0  0
 44 32  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 17  1  0  0  0  0
 47 35  1  0  0  0  0
 48 16  1  0  0  0  0
 48 39  1  0  0  0  0
 49 21  1  0  0  0  0
 49 36  1  0  0  0  0
 50 26  1  0  0  0  0
 50 35  1  0  0  0  0
 51 27  1  0  0  0  0
 51 36  1  0  0  0  0
 52 25  1  0  0  0  0
 52 39  1  0  0  0  0
M  END

     RDKit          3D

116123  0  0  0  0  0  0  0  0999 V2000
   -8.1904    2.4422   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5356    1.1100   -0.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7616   -1.3137   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9050    0.2508    0.7227 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8028   -0.4745   -0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602    0.2741   -0.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.4226   -1.7214   -0.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.9961   -3.4243    0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7697    1.6817    0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8289   -1.1560   -0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5429   -0.0299   -0.5661 C   0  0  2  0  0  0  0  0  0  0  0  0
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 49111  1  1
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 50114  1  0
 51115  1  0
 51116  1  0
M  END


  Mrv0541 05061307092D          

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   18.2600   -0.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2075    1.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0415   -1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1595   -1.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3184   -0.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 20  5  1  0  0  0  0
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 21  8  1  0  0  0  0
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 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37  3  1  0  0  0  0
 37 10  1  0  0  0  0
 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 38  4  1  0  0  0  0
 38 11  1  0  0  0  0
 38 24  1  0  0  0  0
 38 28  1  0  0  0  0
 39 12  1  0  0  0  0
 39 19  1  0  0  0  0
 40 15  1  0  0  0  0
 41 29  1  0  0  0  0
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 43 31  1  0  0  0  0
 44 32  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 17  1  0  0  0  0
 47 35  1  0  0  0  0
 48 16  1  0  0  0  0
 48 39  1  0  0  0  0
 49 21  1  0  0  0  0
 49 36  1  0  0  0  0
 50 26  1  0  0  0  0
 50 35  1  0  0  0  0
 51 27  1  0  0  0  0
 51 36  1  0  0  0  0
 52 25  1  0  0  0  0
 52 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O13/c1-18-7-12-39(48-16-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/h18-36,40-46H,5-17H2,1-4H3

> <INCHI_KEY>
XERVTTUAMKCJIM-UHFFFAOYSA-N

> <FORMULA>
C39H64O13

> <MOLECULAR_WEIGHT>
740.9177

> <EXACT_MASS>
740.434692134

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
82.52841000262703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.791213643999999

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432798403473278

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910559565434767

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999995

> <JCHEM_REFRACTIVITY>
184.24250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.708  -1.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.130   0.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.174  -0.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.422  -0.497   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.710  -4.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.173  -4.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.772  -3.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.249  -0.864   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.637  -0.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.711  -0.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.099  -0.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.291  -3.592   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.094  -3.527   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.849  -4.252   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.393  -4.243   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.204  -0.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.245   0.064   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.228  -1.901   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.363  -1.318   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.556  -3.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.940  -2.241   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.482  -3.259   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.328  -1.972   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.944  -3.169   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.481  -3.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.702  -2.867   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.707   0.154   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.731  -2.025   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.548  -1.580   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.016   1.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.857  -0.204   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.479   1.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.319  -0.115   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.632   0.333   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.473  -1.401   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.324  -1.043   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.865  -2.062   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.253  -1.793   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.267  -2.401   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      33.930  -4.333   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      34.085  -1.670   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      25.862   2.817   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      32.703   1.082   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      22.787   2.996   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      29.628   1.261   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.095   0.422   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      27.936  -1.312   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.724  -0.960   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      22.477  -2.330   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      30.164  -2.778   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      24.861  -1.133   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.958  -3.777   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5    6   20                                                       
CONECT    6    5   22                                                       
CONECT    7   12   18                                                       
CONECT    8   10   21                                                       
CONECT    9   11   23                                                       
CONECT   10    8   37                                                       
CONECT   11    9   38                                                       
CONECT   12    7   39                                                       
CONECT   13   20   21                                                       
CONECT   14   24   25                                                       
CONECT   15   26   40                                                       
CONECT   16   18   48                                                       
CONECT   17   27   47                                                       
CONECT   18    1    7   16                                                  
CONECT   19    2   28   39                                                  
CONECT   20    5   13   37                                                  
CONECT   21    8   13   49                                                  
CONECT   22    6   23   24                                                  
CONECT   23    9   22   37                                                  
CONECT   24   14   22   38                                                  
CONECT   25   14   28   52                                                  
CONECT   26   15   29   50                                                  
CONECT   27   17   30   51                                                  
CONECT   28   19   25   38                                                  
CONECT   29   26   31   41                                                  
CONECT   30   27   32   42                                                  
CONECT   31   29   33   43                                                  
CONECT   32   30   34   44                                                  
CONECT   33   31   35   45                                                  
CONECT   34   32   36   46                                                  
CONECT   35   33   47   50                                                  
CONECT   36   34   49   51                                                  
CONECT   37    3   10   20   23                                             
CONECT   38    4   11   24   28                                             
CONECT   39   12   19   48   52                                             
CONECT   40   15                                                            
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43   31                                                            
CONECT   44   32                                                            
CONECT   45   33                                                            
CONECT   46   34                                                            
CONECT   47   17   35                                                       
CONECT   48   16   39                                                       
CONECT   49   21   36                                                       
CONECT   50   26   35                                                       
CONECT   51   27   36                                                       
CONECT   52   25   39                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₄O₁₃

Average Mass

740.9177 Da

Monoisotopic Mass

740.43469 Da

IUPAC Name

2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C39H64O13/c1-18-7-12-39(48-16-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/h18-36,40-46H,5-17H2,1-4H3

InChI Key

XERVTTUAMKCJIM-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Fatty acyl
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.76	ALOGPS
logP	1.79	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	184.24 m³·mol⁻¹	ChemAxon
Polarizability	82.53 Å³	ChemAxon
Number of Rings	8	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

HMDB0033499

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011551

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

131751438

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0189216)

MOL for NP0189216 (2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D MOL for NP0189216 (2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D SDF for NP0189216 (2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D-SDF for NP0189216 (2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

PDB for NP0189216 (2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D PDB for NP0189216 (2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

SMILES for NP0189216 (2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

INCHI for NP0189216 (2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

Structure for NP0189216 (2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D Structure for NP0189216 (2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)