NP-MRD: Showing NP-Card for Hebevinoside IV (NP0048441)

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Record Information

Version

2.0

Created at

2022-03-17 20:56:31 UTC

Updated at

2022-03-17 20:56:31 UTC

NP-MRD ID

NP0048441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hebevinoside IV

Description

Hebevinoside IV 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 IV is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, hebevinoside IV has been detected, but not quantified in, mushrooms. Hebevinoside IV is found in Hebeloma vinosophyllum and Hebeloma vinosphyllum. This could make hebevinoside IV a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061308522D          

 43 47  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
    1.2104    1.1587    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
    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
    2.5544    1.6442    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
   -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
    2.0226    1.0135    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
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  2  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  2  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 27 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  1  0  0  0  0
 32 30  1  0  0  0  0
 33  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 23  1  0  0  0  0
 33 27  1  0  0  0  0
 34  6  1  0  0  0  0
 34 15  1  0  0  0  0
 34 22  1  0  0  0  0
 34 31  1  0  0  0  0
 35  7  1  0  0  0  0
 35 16  1  0  0  0  0
 35 28  1  0  0  0  0
 36  8  1  0  0  0  0
 36 18  1  0  0  0  0
 36 31  1  0  0  0  0
 36 35  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 29  1  0  0  0  0
 40 30  1  0  0  0  0
 41  9  1  0  0  0  0
 41 26  1  0  0  0  0
 42 19  1  0  0  0  0
 42 32  1  0  0  0  0
 43 27  1  0  0  0  0
 43 32  1  0  0  0  0
M  END


  Mrv0541 05061308522D          

 43 47  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
    1.2104    1.1587    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
    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
    2.5544    1.6442    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
   -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
    2.0226    1.0135    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
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  2  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  2  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 27 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  1  0  0  0  0
 32 30  1  0  0  0  0
 33  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 23  1  0  0  0  0
 33 27  1  0  0  0  0
 34  6  1  0  0  0  0
 34 15  1  0  0  0  0
 34 22  1  0  0  0  0
 34 31  1  0  0  0  0
 35  7  1  0  0  0  0
 35 16  1  0  0  0  0
 35 28  1  0  0  0  0
 36  8  1  0  0  0  0
 36 18  1  0  0  0  0
 36 31  1  0  0  0  0
 36 35  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 29  1  0  0  0  0
 40 30  1  0  0  0  0
 41  9  1  0  0  0  0
 41 26  1  0  0  0  0
 42 19  1  0  0  0  0
 42 32  1  0  0  0  0
 43 27  1  0  0  0  0
 43 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O7/c1-20(2)11-10-12-21(3)28-24(37)18-36(8)31-26(41-9)17-23-22(34(31,6)15-16-35(28,36)7)13-14-27(33(23,4)5)43-32-30(40)29(39)25(38)19-42-32/h11,17,21-22,24-32,37-40H,10,12-16,18-19H2,1-9H3

> <INCHI_KEY>
AKDNVAKNWZMAKY-UHFFFAOYSA-N

> <FORMULA>
C36H60O7

> <MOLECULAR_WEIGHT>
604.8574

> <EXACT_MASS>
604.433904274

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
70.3548038442303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[13-hydroxy-9-methoxy-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>
4.59

> <JCHEM_LOGP>
4.791334011666666

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.40321749591887

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246248711608548

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5101862426639502

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
169.0443

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[13-hydroxy-9-methoxy-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

$$$$

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       2.259   2.163   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.275   8.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.355   0.537   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.220   9.413   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.277   3.975   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       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.864   1.443   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.341   2.891   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.825   3.162   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+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       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   33                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   35                                                            
CONECT    8   36                                                            
CONECT    9   41                                                            
CONECT   10   11   12                                                       
CONECT   11   10   20                                                       
CONECT   12   10   21                                                       
CONECT   13   14   22                                                       
CONECT   14   13   27                                                       
CONECT   15   16   34                                                       
CONECT   16   15   35                                                       
CONECT   17   23   26                                                       
CONECT   18   24   36                                                       
CONECT   19   25   42                                                       
CONECT   20    1    2   11                                                  
CONECT   21    3   12   28                                                  
CONECT   22   13   23   34                                                  
CONECT   23   17   22   33                                                  
CONECT   24   18   28   37                                                  
CONECT   25   19   29   38                                                  
CONECT   26   17   31   41                                                  
CONECT   27   14   33   43                                                  
CONECT   28   21   24   35                                                  
CONECT   29   25   30   39                                                  
CONECT   30   29   32   40                                                  
CONECT   31   26   34   36                                                  
CONECT   32   30   42   43                                                  
CONECT   33    4    5   23   27                                             
CONECT   34    6   15   22   31                                             
CONECT   35    7   16   28   36                                             
CONECT   36    8   18   31   35                                             
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   29                                                            
CONECT   40   30                                                            
CONECT   41    9   26                                                       
CONECT   42   19   32                                                       
CONECT   43   27   32                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
3beta,16beta-Dihydroxy-7beta-methoxycucurbita-5,24-diene-3-O-beta-D-xylopyranoside	HMDB

Chemical Formula

C₃₆H₆₀O₇

Average Mass

604.8574 Da

Monoisotopic Mass

604.43390 Da

IUPAC Name

2-{[13-hydroxy-9-methoxy-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 Name

2-{[13-hydroxy-9-methoxy-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 Number

101365-06-4

SMILES

COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12

InChI Identifier

InChI=1S/C36H60O7/c1-20(2)11-10-12-21(3)28-24(37)18-36(8)31-26(41-9)17-23-22(34(31,6)15-16-35(28,36)7)13-14-27(33(23,4)5)43-32-30(40)29(39)25(38)19-42-32/h11,17,21-22,24-32,37-40H,10,12-16,18-19H2,1-9H3

InChI Key

AKDNVAKNWZMAKY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Hebeloma vinosophyllum	LOTUS Database	35616633
Hebeloma vinosphyllum	Fungi	KNApSAcK
Pleurotus ostreatus	FooDB	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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
Hydroxysteroid
16-hydroxysteroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

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	4.59	ALOGPS
logP	4.79	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	169.04 m³·mol⁻¹	ChemAxon
Polarizability	70.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0036060

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014883

KNApSAcK ID

C00023919

Chemspider ID

26503952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53463127

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hebevinoside IV (NP0048441)

MOL for NP0048441 (Hebevinoside IV)

3D MOL for NP0048441 (Hebevinoside IV)

3D SDF for NP0048441 (Hebevinoside IV)

3D-SDF for NP0048441 (Hebevinoside IV)

PDB for NP0048441 (Hebevinoside IV)

3D PDB for NP0048441 (Hebevinoside IV)

SMILES for NP0048441 (Hebevinoside IV)

INCHI for NP0048441 (Hebevinoside IV)

Structure for NP0048441 (Hebevinoside IV)

3D Structure for NP0048441 (Hebevinoside IV)