Np mrd loader

Showing NP-Card for Hebevinoside IX (NP0048015)

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Record Information
Version2.0
Created at2022-03-17 20:49:41 UTC
Updated at2022-03-17 20:49:41 UTC
NP-MRD IDNP0048015
Secondary Accession NumbersNone
Natural Product Identification
Common NameHebevinoside IX
DescriptionHebevinoside IX belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Hebevinoside IX is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, hebevinoside IX has been detected, but not quantified in, mushrooms. Hebevinoside IX is found in Hebeloma vinosophyllum and Hebeloma vinosphyllum. This could make hebevinoside IX a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048015 (Hebevinoside IX)


  Mrv0541 05061307562D          

 42 46  0  0  0  0            999 V2000
   -3.6137    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    5.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 19  1  1  0  0  0  0
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 19 10  2  0  0  0  0
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 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  1  0  0  0  0
 27 20  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
 31 29  1  0  0  0  0
 32  4  1  0  0  0  0
 32  5  1  0  0  0  0
 32 22  1  0  0  0  0
 32 26  1  0  0  0  0
 33  6  1  0  0  0  0
 33 14  1  0  0  0  0
 33 21  1  0  0  0  0
 33 30  1  0  0  0  0
 34  7  1  0  0  0  0
 34 15  1  0  0  0  0
 34 27  1  0  0  0  0
 35  8  1  0  0  0  0
 35 17  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 28  1  0  0  0  0
 40 29  1  0  0  0  0
 41 18  1  0  0  0  0
 41 31  1  0  0  0  0
 42 26  1  0  0  0  0
 42 31  1  0  0  0  0
M  END
Download

3D MOL for NP0048015 (Hebevinoside IX)

Download
3D SDF for NP0048015 (Hebevinoside IX)

  Mrv0541 05061307562D          

 42 46  0  0  0  0            999 V2000
   -3.6137    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    5.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 10  2  0  0  0  0
 20  3  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  1  0  0  0  0
 27 20  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
 31 29  1  0  0  0  0
 32  4  1  0  0  0  0
 32  5  1  0  0  0  0
 32 22  1  0  0  0  0
 32 26  1  0  0  0  0
 33  6  1  0  0  0  0
 33 14  1  0  0  0  0
 33 21  1  0  0  0  0
 33 30  1  0  0  0  0
 34  7  1  0  0  0  0
 34 15  1  0  0  0  0
 34 27  1  0  0  0  0
 35  8  1  0  0  0  0
 35 17  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 28  1  0  0  0  0
 40 29  1  0  0  0  0
 41 18  1  0  0  0  0
 41 31  1  0  0  0  0
 42 26  1  0  0  0  0
 42 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)C)C1C(O)CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O7/c1-19(2)10-9-11-20(3)27-24(37)17-35(8)30-23(36)16-22-21(33(30,6)14-15-34(27,35)7)12-13-26(32(22,4)5)42-31-29(40)28(39)25(38)18-41-31/h10,16,20-21,23-31,36-40H,9,11-15,17-18H2,1-8H3

> <INCHI_KEY>
QQKQWCLXOKWADM-UHFFFAOYSA-N

> <FORMULA>
C35H58O7

> <MOLECULAR_WEIGHT>
590.8308

> <EXACT_MASS>
590.41825421

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.5695557476862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[9,13-dihydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.148207507999999

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403217495918874

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246248711608613

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2583094564873031

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
164.2931

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[9,13-dihydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048015 (Hebevinoside IX)
Download
PDB for NP0048015 (Hebevinoside IX)
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      -6.746   9.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.640  10.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.098   3.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.275   8.197   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.355   0.537   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.220   9.413   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.871   0.265   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.864   1.443   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.341   2.891   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.825   3.162   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.210   4.185   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.394  -1.183   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      15.380   1.172   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.333   4.069   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   32                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   34                                                            
CONECT    8   35                                                            
CONECT    9   10   11                                                       
CONECT   10    9   19                                                       
CONECT   11    9   20                                                       
CONECT   12   13   21                                                       
CONECT   13   12   26                                                       
CONECT   14   15   33                                                       
CONECT   15   14   34                                                       
CONECT   16   22   23                                                       
CONECT   17   24   35                                                       
CONECT   18   25   41                                                       
CONECT   19    1    2   10                                                  
CONECT   20    3   11   27                                                  
CONECT   21   12   22   33                                                  
CONECT   22   16   21   32                                                  
CONECT   23   16   30   36                                                  
CONECT   24   17   27   37                                                  
CONECT   25   18   28   38                                                  
CONECT   26   13   32   42                                                  
CONECT   27   20   24   34                                                  
CONECT   28   25   29   39                                                  
CONECT   29   28   31   40                                                  
CONECT   30   23   33   35                                                  
CONECT   31   29   41   42                                                  
CONECT   32    4    5   22   26                                             
CONECT   33    6   14   21   30                                             
CONECT   34    7   15   27   35                                             
CONECT   35    8   17   30   34                                             
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   18   31                                                       
CONECT   42   26   31                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

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3D PDB for NP0048015 (Hebevinoside IX)
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SMILES for NP0048015 (Hebevinoside IX)
CC(CCC=C(C)C)C1C(O)CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C
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INCHI for NP0048015 (Hebevinoside IX)
InChI=1S/C35H58O7/c1-19(2)10-9-11-20(3)27-24(37)17-35(8)30-23(36)16-22-21(33(30,6)14-15-34(27,35)7)12-13-26(32(22,4)5)42-31-29(40)28(39)25(38)18-41-31/h10,16,20-21,23-31,36-40H,9,11-15,17-18H2,1-8H3
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View in JSmol
Synonyms
ValueSource
6-3-O-p-D-XylopyranosideHMDB
Chemical FormulaC35H58O7
Average Mass590.8308 Da
Monoisotopic Mass590.41825 Da
IUPAC Name2-{[9,13-dihydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxane-3,4,5-triol
Traditional Name2-{[9,13-dihydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}oxane-3,4,5-triol
CAS Registry Number101365-11-1
SMILES
CC(CCC=C(C)C)C1C(O)CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C
InChI Identifier
InChI=1S/C35H58O7/c1-19(2)10-9-11-20(3)27-24(37)17-35(8)30-23(36)16-22-21(33(30,6)14-15-34(27,35)7)12-13-26(32(22,4)5)42-31-29(40)28(39)25(38)18-41-31/h10,16,20-21,23-31,36-40H,9,11-15,17-18H2,1-8H3
InChI KeyQQKQWCLXOKWADM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Hebeloma vinosophyllumLOTUS Database
Hebeloma vinosphyllumFungi
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentCucurbitacin glycosides  
Alternative Parents
Substituents
  • Cucurbitacin glycoside skeleton
    • 

  • Cucurbitacin skeleton
    • 

  • Triterpenoid
    • 

  • 7-hydroxysteroid
    • 

  • 16-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Delta-5-steroid
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Pentose monosaccharide
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • 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
logP4.15ALOGPS
logP4.15ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)12.25ChemAxon
pKa (Strongest Basic)-0.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area119.61 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity164.29 m³·mol⁻¹ChemAxon
Polarizability68.57 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0034599  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013115  
KNApSAcK IDC00023924  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74037118  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References