NP-MRD: Showing NP-Card for Alliospiroside C (NP0046061)

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Record Information

Version

2.0

Created at

2022-03-17 19:47:44 UTC

Updated at

2022-03-17 19:47:44 UTC

NP-MRD ID

NP0046061

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alliospiroside C

Description

Alliospiroside C belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Alliospiroside C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, alliospiroside C is found, on average, in the highest concentration in garden onions. Alliospiroside C has also been detected, but not quantified in, onion-family vegetables. Alliospiroside C is found in Ornithogalum thyrsoides. This could make alliospiroside C a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305352D          

 51 58  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598   -8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1645   -5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065   -8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942   -6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829   -8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   -6.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3234   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476   -7.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126   -8.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -7.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -7.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465   -6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7112   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767   -7.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937   -5.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  6  2  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 26 12  1  0  0  0  0
 27 11  1  0  0  0  0
 28 17  1  0  0  0  0
 28 26  1  0  0  0  0
 29 18  1  0  0  0  0
 30 25  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36  4  1  0  0  0  0
 36  9  1  0  0  0  0
 36 23  1  0  0  0  0
 36 28  1  0  0  0  0
 37  5  1  0  0  0  0
 37 19  1  0  0  0  0
 37 22  1  0  0  0  0
 37 27  1  0  0  0  0
 38 13  1  0  0  0  0
 38 17  1  0  0  0  0
 39 20  1  0  0  0  0
 40 24  1  0  0  0  0
 41 25  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 15  1  0  0  0  0
 46 35  1  0  0  0  0
 47 14  1  0  0  0  0
 47 38  1  0  0  0  0
 48 18  1  0  0  0  0
 48 34  1  0  0  0  0
 49 27  1  0  0  0  0
 49 35  1  0  0  0  0
 50 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 26  1  0  0  0  0
 51 38  1  0  0  0  0
M  END


  Mrv0541 05061305352D          

 51 58  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598   -8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1645   -5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065   -8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942   -6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829   -8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   -6.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3234   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476   -7.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126   -8.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -7.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -7.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465   -6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7112   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767   -7.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937   -5.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  6  2  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 26 12  1  0  0  0  0
 27 11  1  0  0  0  0
 28 17  1  0  0  0  0
 28 26  1  0  0  0  0
 29 18  1  0  0  0  0
 30 25  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36  4  1  0  0  0  0
 36  9  1  0  0  0  0
 36 23  1  0  0  0  0
 36 28  1  0  0  0  0
 37  5  1  0  0  0  0
 37 19  1  0  0  0  0
 37 22  1  0  0  0  0
 37 27  1  0  0  0  0
 38 13  1  0  0  0  0
 38 17  1  0  0  0  0
 39 20  1  0  0  0  0
 40 24  1  0  0  0  0
 41 25  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 15  1  0  0  0  0
 46 35  1  0  0  0  0
 47 14  1  0  0  0  0
 47 38  1  0  0  0  0
 48 18  1  0  0  0  0
 48 34  1  0  0  0  0
 49 27  1  0  0  0  0
 49 35  1  0  0  0  0
 50 33  1  0  0  0  0
 50 34  1  0  0  0  0
 51 26  1  0  0  0  0
 51 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046061

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O13/c1-16-14-47-38(13-24(16)40)17(2)28-26(51-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(41)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3

> <INCHI_KEY>
CEUOJNPNKKLCDB-UHFFFAOYSA-N

> <FORMULA>
C38H60O13

> <MOLECULAR_WEIGHT>
724.8752

> <EXACT_MASS>
724.403392006

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
78.73494589702766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,16'-dioloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.7803630403333306

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.781929825305877

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.12542249105897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7504752716101075

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999995

> <JCHEM_REFRACTIVITY>
180.06130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,16'-dioloxy}oxan-3-yl)oxy]-6-methyloxane-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       8.032  -6.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.454  -7.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.272 -16.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.574 -10.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.425 -15.178   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.883 -12.246   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.888 -15.267   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.345 -12.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.042 -13.981   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.733 -12.604   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.499 -11.049   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.270 -12.515   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.190  -9.673   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.119  -3.252   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      24.729 -13.533   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      17.197 -16.644   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      21.654 -13.712   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      15.504 -14.070   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.887 -11.318   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      23.728  -9.584   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.047  -6.825   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      20.117 -13.802   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.344  -8.387   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      19.962 -11.139   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6    7   19                                                       
CONECT    7    6   21                                                       
CONECT    8    9   22                                                       
CONECT    9    8   36                                                       
CONECT   10   19   20                                                       
CONECT   11   20   27                                                       
CONECT   12   23   26                                                       
CONECT   13   24   38                                                       
CONECT   14   16   47                                                       
CONECT   15   25   46                                                       
CONECT   16    1   14   24                                                  
CONECT   17    2   28   38                                                  
CONECT   18    3   29   48                                                  
CONECT   19    6   10   37                                                  
CONECT   20   10   11   39                                                  
CONECT   21    7   22   23                                                  
CONECT   22    8   21   37                                                  
CONECT   23   12   21   36                                                  
CONECT   24   13   16   40                                                  
CONECT   25   15   30   41                                                  
CONECT   26   12   28   51                                                  
CONECT   27   11   37   49                                                  
CONECT   28   17   26   36                                                  
CONECT   29   18   31   42                                                  
CONECT   30   25   33   43                                                  
CONECT   31   29   32   44                                                  
CONECT   32   31   34   45                                                  
CONECT   33   30   35   50                                                  
CONECT   34   32   48   50                                                  
CONECT   35   33   46   49                                                  
CONECT   36    4    9   23   28                                             
CONECT   37    5   19   22   27                                             
CONECT   38   13   17   47   51                                             
CONECT   39   20                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   32                                                            
CONECT   46   15   35                                                       
CONECT   47   14   38                                                       
CONECT   48   18   34                                                       
CONECT   49   27   35                                                       
CONECT   50   33   34                                                       
CONECT   51   26   38                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₀O₁₃

Average Mass

724.8752 Da

Monoisotopic Mass

724.40339 Da

IUPAC Name

2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,16'-dioloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

Traditional Name

2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-4,16'-dioloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

CAS Registry Number

114317-57-6

SMILES

CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1

InChI Identifier

InChI=1S/C38H60O13/c1-16-14-47-38(13-24(16)40)17(2)28-26(51-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(41)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3

InChI Key

CEUOJNPNKKLCDB-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, 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
Allium cepa	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Ornithogalum thyrsoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Not Available

Substituents

Not Available

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	0.69	ALOGPS
logP	0.78	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-2.8	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	4	ChemAxon
Refractivity	180.06 m³·mol⁻¹	ChemAxon
Polarizability	78.73 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	No	ChemAxon

External Links

HMDB ID

HMDB0030914

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002880

KNApSAcK ID

Not Available

Chemspider ID

3828548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4638509

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Alliospiroside C (NP0046061)

MOL for NP0046061 (Alliospiroside C)

3D MOL for NP0046061 (Alliospiroside C)

3D SDF for NP0046061 (Alliospiroside C)

3D-SDF for NP0046061 (Alliospiroside C)

PDB for NP0046061 (Alliospiroside C)

3D PDB for NP0046061 (Alliospiroside C)

SMILES for NP0046061 (Alliospiroside C)

INCHI for NP0046061 (Alliospiroside C)

Structure for NP0046061 (Alliospiroside C)

3D Structure for NP0046061 (Alliospiroside C)