NP-MRD: Showing NP-Card for Tsugarioside B (NP0048256)

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Record Information

Version

2.0

Created at

2022-03-17 20:53:35 UTC

Updated at

2022-03-17 20:53:35 UTC

NP-MRD ID

NP0048256

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tsugarioside B

Description

Tsugarioside B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Tsugarioside B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, tsugarioside b has been detected, but not quantified in, mushrooms. Tsugarioside B is found in Ganoderma tsugae . This could make tsugarioside b a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061308312D          

 44 48  0  0  0  0            999 V2000
    0.1295   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    3.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    4.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    4.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    4.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    2.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    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
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 10  2  0  0  0  0
 23  3  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  1  0  0  0  0
 25 24  1  0  0  0  0
 26 15  1  0  0  0  0
 27 12  1  0  0  0  0
 27 26  2  0  0  0  0
 28 21  1  0  0  0  0
 29 13  1  0  0  0  0
 30 16  1  0  0  0  0
 31 28  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  1  0  0  0  0
 34  5  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35  6  1  0  0  0  0
 35 17  1  0  0  0  0
 35 26  1  0  0  0  0
 35 29  1  0  0  0  0
 36  7  1  0  0  0  0
 36 19  1  0  0  0  0
 36 25  1  0  0  0  0
 37  8  1  0  0  0  0
 37 18  1  0  0  0  0
 37 27  1  0  0  0  0
 37 36  1  0  0  0  0
 38 23  2  0  0  0  0
 39 28  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  1  0  0  0  0
 42 20  1  0  0  0  0
 42 33  1  0  0  0  0
 43 21  1  0  0  0  0
 43 33  1  0  0  0  0
 44 23  1  0  0  0  0
 44 30  1  0  0  0  0
M  END


  Mrv0541 05061308312D          

 44 48  0  0  0  0            999 V2000
    0.1295   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    3.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    4.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    4.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    4.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    2.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    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
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 10  2  0  0  0  0
 23  3  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  1  0  0  0  0
 25 24  1  0  0  0  0
 26 15  1  0  0  0  0
 27 12  1  0  0  0  0
 27 26  2  0  0  0  0
 28 21  1  0  0  0  0
 29 13  1  0  0  0  0
 30 16  1  0  0  0  0
 31 28  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  1  0  0  0  0
 34  5  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35  6  1  0  0  0  0
 35 17  1  0  0  0  0
 35 26  1  0  0  0  0
 35 29  1  0  0  0  0
 36  7  1  0  0  0  0
 36 19  1  0  0  0  0
 36 25  1  0  0  0  0
 37  8  1  0  0  0  0
 37 18  1  0  0  0  0
 37 27  1  0  0  0  0
 37 36  1  0  0  0  0
 38 23  2  0  0  0  0
 39 28  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  1  0  0  0  0
 42 20  1  0  0  0  0
 42 33  1  0  0  0  0
 43 21  1  0  0  0  0
 43 33  1  0  0  0  0
 44 23  1  0  0  0  0
 44 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048256

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(COC1OCC(O)C(O)C1O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O7/c1-22(2)10-9-11-24(20-42-33-32(41)31(40)28(39)21-43-33)25-14-18-37(8)27-12-13-29-34(4,5)30(44-23(3)38)16-17-35(29,6)26(27)15-19-36(25,37)7/h10,24-25,28-33,39-41H,9,11-21H2,1-8H3

> <INCHI_KEY>
SBGVGAGMQOZWRL-UHFFFAOYSA-N

> <FORMULA>
C37H60O7

> <MOLECULAR_WEIGHT>
616.8681

> <EXACT_MASS>
616.433904274

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
73.55475954184172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-{6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl acetate

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
5.6485723409999995

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403366132335847

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246724482896779

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580385093407

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
171.99869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-{6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl acetate

> <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       0.242  -2.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.712  -3.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.598  -3.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.873  -0.927   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.348  -1.138   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.300   6.416   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.767  -2.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.082  -3.531   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.355   7.632   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.830   7.421   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.249   5.995   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.195   4.779   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.090  -4.708   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.935   9.058   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.884   8.637   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.724   5.784   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.614   3.352   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.720   4.989   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   34                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   10   11                                                       
CONECT   10    9   22                                                       
CONECT   11    9   24                                                       
CONECT   12   13   27                                                       
CONECT   13   12   29                                                       
CONECT   14   18   25                                                       
CONECT   15   19   26                                                       
CONECT   16   17   30                                                       
CONECT   17   16   35                                                       
CONECT   18   14   37                                                       
CONECT   19   15   36                                                       
CONECT   20   24   42                                                       
CONECT   21   28   43                                                       
CONECT   22    1    2   10                                                  
CONECT   23    3   38   44                                                  
CONECT   24   11   20   25                                                  
CONECT   25   14   24   36                                                  
CONECT   26   15   27   35                                                  
CONECT   27   12   26   37                                                  
CONECT   28   21   31   39                                                  
CONECT   29   13   34   35                                                  
CONECT   30   16   34   44                                                  
CONECT   31   28   32   40                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   42   43                                                  
CONECT   34    4    5   29   30                                             
CONECT   35    6   17   26   29                                             
CONECT   36    7   19   25   37                                             
CONECT   37    8   18   27   36                                             
CONECT   38   23                                                            
CONECT   39   28                                                            
CONECT   40   31                                                            
CONECT   41   32                                                            
CONECT   42   20   33                                                       
CONECT   43   21   33                                                       
CONECT   44   23   30                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
2,6,6,11,15-Pentamethyl-14-{6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl acetic acid	Generator
3-Acetoxylanosta-8,24-diene-21-O-xyloside	MeSH
Tsugarioside b	MeSH

Chemical Formula

C₃₇H₆₀O₇

Average Mass

616.8681 Da

Monoisotopic Mass

616.43390 Da

IUPAC Name

2,6,6,11,15-pentamethyl-14-{6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl acetate

Traditional Name

2,6,6,11,15-pentamethyl-14-{6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl acetate

CAS Registry Number

267649-97-8

SMILES

CC(C)=CCCC(COC1OCC(O)C(O)C1O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C37H60O7/c1-22(2)10-9-11-24(20-42-33-32(41)31(40)28(39)21-43-33)25-14-18-37(8)27-12-13-29-34(4,5)30(44-23(3)38)16-17-35(29,6)26(27)15-19-36(25,37)7/h10,24-25,28-33,39-41H,9,11-21H2,1-8H3

InChI Key

SBGVGAGMQOZWRL-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...
Ganoderma tsugae	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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

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	6.01	ALOGPS
logP	5.65	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172 m³·mol⁻¹	ChemAxon
Polarizability	73.55 Å³	ChemAxon
Number of Rings	5	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

HMDB0035509

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014199

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

85202365

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tsugarioside B (NP0048256)

MOL for NP0048256 (Tsugarioside B)

3D MOL for NP0048256 (Tsugarioside B)

3D SDF for NP0048256 (Tsugarioside B)

3D-SDF for NP0048256 (Tsugarioside B)

PDB for NP0048256 (Tsugarioside B)

3D PDB for NP0048256 (Tsugarioside B)

SMILES for NP0048256 (Tsugarioside B)

INCHI for NP0048256 (Tsugarioside B)

Structure for NP0048256 (Tsugarioside B)

3D Structure for NP0048256 (Tsugarioside B)