NP-MRD: Showing NP-Card for (5s,6r,9s,10s,15s,16e,17s)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]nonadec-1(19)-ene-2,13-dione (NP0327558)

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Record Information

Version

1.0

Created at

2022-09-12 10:14:29 UTC

Updated at

2022-09-12 10:14:29 UTC

NP-MRD ID

NP0327558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s,6r,9s,10s,15s,16e,17s)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]nonadec-1(19)-ene-2,13-dione

Description

Isojasminin belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (5s,6r,9s,10s,15s,16e,17s)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]nonadec-1(19)-ene-2,13-dione is found in Jasminum mesnyi. Based on a literature review very few articles have been published on Isojasminin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122212142D          

 38 41  0  0  1  0            999 V2000
    1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.9520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -3.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -4.8395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0164   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4454   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4454   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3768    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5016   -0.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -2.2069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2455   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -3.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 19  1  1  0  0  0
  3 38  1  0  0  0  0
M  END


  Mrv1652309122212142D          

 38 41  0  0  1  0            999 V2000
    1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.9520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -3.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -4.8395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0164   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4454   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4454   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3768    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5016   -0.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -2.2069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2455   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -3.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 19  1  1  0  0  0
  3 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2[C@H]1CC(=O)OC[C@@H]1[C@@H](C)CC[C@@]1(O)[C@@H](C)COC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O12/c1-4-14-15-7-19(28)34-11-17-12(2)5-6-26(17,33)13(3)9-35-23(32)16(15)10-36-24(14)38-25-22(31)21(30)20(29)18(8-27)37-25/h4,10,12-13,15,17-18,20-22,24-25,27,29-31,33H,5-9,11H2,1-3H3/b14-4+/t12-,13-,15-,17+,18+,20+,21-,22+,24-,25-,26+/m0/s1

> <INCHI_KEY>
QYCPHIAOHWROAF-UMIHFZGMSA-N

> <FORMULA>
C26H38O12

> <MOLECULAR_WEIGHT>
542.578

> <EXACT_MASS>
542.236326664

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.50318745862485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,9S,10S,15S,16E,17S)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0^{6,10}]nonadec-1(19)-ene-2,13-dione

> <JCHEM_LOGP>
-0.3916289550000018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.162189667653976

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.202262548812518

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999997

> <JCHEM_REFRACTIVITY>
129.35449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,9S,10S,15S,16E,17S)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0^{6,10}]nonadec-1(19)-ene-2,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.104  -6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -5.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -4.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.564  -3.644   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.897  -4.414   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.897  -5.954   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.564  -6.724   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.564  -8.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.770  -9.034   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.770 -10.574   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.897  -9.034   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.897 -10.574   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.231  -8.264   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.565  -9.034   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.231  -6.724   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.565  -5.954   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.564  -2.104   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104  -2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.785   0.319   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.207   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.747   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.081  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.170   0.319   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.851  -2.104   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.403  -0.666   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.316  -1.628   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.221  -2.874   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.316  -4.120   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.792  -5.584   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.851  -3.644   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.081  -4.977   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.747  -5.747   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.207  -5.747   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.809  -7.235   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.104  -3.644   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   19    3                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈O₁₂

Average Mass

542.5780 Da

Monoisotopic Mass

542.23633 Da

IUPAC Name

(5S,6R,9S,10S,15S,16E,17S)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0^{6,10}]nonadec-1(19)-ene-2,13-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2[C@H]1CC(=O)OC[C@@H]1[C@@H](C)CC[C@@]1(O)[C@@H](C)COC2=O

InChI Identifier

InChI=1S/C26H38O12/c1-4-14-15-7-19(28)34-11-17-12(2)5-6-26(17,33)13(3)9-35-23(32)16(15)10-36-24(14)38-25-22(31)21(30)20(29)18(8-27)37-25/h4,10,12-13,15,17-18,20-22,24-25,27,29-31,33H,5-9,11H2,1-3H3/b14-4+/t12-,13-,15-,17+,18+,20+,21-,22+,24-,25-,26+/m0/s1

InChI Key

QYCPHIAOHWROAF-UMIHFZGMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Jasminum mesnyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Vinylogous ester
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Carbonyl group
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	-0.39	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	129.35 m³·mol⁻¹	ChemAxon
Polarizability	54.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

108341245

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134714942

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5s,6r,9s,10s,15s,16e,17s)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]nonadec-1(19)-ene-2,13-dione (NP0327558)

MOL for NP0327558 ((5s,6r,9s,10s,15s,16e,17s)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]nonadec-1(19)-ene-2,13-dione)

3D MOL for NP0327558 ((5s,6r,9s,10s,15s,16e,17s)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]nonadec-1(19)-ene-2,13-dione)

3D SDF for NP0327558 ((5s,6r,9s,10s,15s,16e,17s)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]nonadec-1(19)-ene-2,13-dione)

3D-SDF for NP0327558 ((5s,6r,9s,10s,15s,16e,17s)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]nonadec-1(19)-ene-2,13-dione)

PDB for NP0327558 ((5s,6r,9s,10s,15s,16e,17s)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]nonadec-1(19)-ene-2,13-dione)

3D PDB for NP0327558 ((5s,6r,9s,10s,15s,16e,17s)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]nonadec-1(19)-ene-2,13-dione)

SMILES for NP0327558 ((5s,6r,9s,10s,15s,16e,17s)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]nonadec-1(19)-ene-2,13-dione)

INCHI for NP0327558 ((5s,6r,9s,10s,15s,16e,17s)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]nonadec-1(19)-ene-2,13-dione)

Structure for NP0327558 ((5s,6r,9s,10s,15s,16e,17s)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]nonadec-1(19)-ene-2,13-dione)

3D Structure for NP0327558 ((5s,6r,9s,10s,15s,16e,17s)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]nonadec-1(19)-ene-2,13-dione)