NP-MRD: Showing NP-Card for (2s,3s,4r,5r,6s)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-4-yl acetate (NP0233152)

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Record Information

Version

2.0

Created at

2022-09-06 14:38:58 UTC

Updated at

2022-09-06 14:38:58 UTC

NP-MRD ID

NP0233152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4r,5r,6s)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-4-yl acetate

Description

(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]Hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)oxan-4-yl acetate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. (2s,3s,4r,5r,6s)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-4-yl acetate is found in Siphoneugena densiflora. Based on a literature review very few articles have been published on (2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]Hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)oxan-4-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062216382D          

 35 39  0  0  1  0            999 V2000
    9.2664    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    0.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7914    1.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2039    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5539    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 30  2  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 33  1  0  0  0  0
 25 33  2  0  0  0  0
 11 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END


  Mrv1652309062216382D          

 35 39  0  0  1  0            999 V2000
    9.2664    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    0.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7914    1.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2039    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5539    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 30  2  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 33  1  0  0  0  0
 25 33  2  0  0  0  0
 11 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0233152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC2=C(O)C3=C4C(=C2)C(=O)OC2=C(O)C(O)=CC(C(=O)O3)=C42)[C@H](O)[C@H](OC(C)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O13/c1-5-13(25)19(32-6(2)23)16(28)22(31-5)33-10-4-8-12-11-7(20(29)35-18(12)15(10)27)3-9(24)14(26)17(11)34-21(8)30/h3-5,13,16,19,22,24-28H,1-2H3/t5-,13-,16+,19+,22-/m0/s1

> <INCHI_KEY>
FWLMKEVVQAYJNO-BGTADKINSA-N

> <FORMULA>
C22H18O13

> <MOLECULAR_WEIGHT>
490.373

> <EXACT_MASS>
490.07474064

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.29043884018273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)oxan-4-yl acetate

> <JCHEM_LOGP>
1.5358897016666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.580851043245996

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.82943894883511

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6233577950623674

> <JCHEM_POLAR_SURFACE_AREA>
198.50999999999996

> <JCHEM_REFRACTIVITY>
110.35979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)oxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      17.297   2.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.757   2.461   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.987   3.795   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      14.987   1.127   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.447   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.677   2.461   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.447   3.795   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.137   2.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.367   3.795   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.367   1.127   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.137  -0.206   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.367  -1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.747  -4.207   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.517  -5.541   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.127  -4.207   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.413  -1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.207   1.127   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.437   2.461   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.747   1.127   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.057  -0.206   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.827   1.127   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.677  -0.206   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.447  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   13   31                                                  
CONECT   31   30                                                            
CONECT   32   29   15   33                                                  
CONECT   33   32   19   25                                                  
CONECT   34   11    5   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4R,5R,6S)-3,5-Dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0,.0,]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl}oxy)oxan-4-yl acetic acid	Generator

Chemical Formula

C₂₂H₁₈O₁₃

Average Mass

490.3730 Da

Monoisotopic Mass

490.07474 Da

IUPAC Name

(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)oxan-4-yl acetate

Traditional Name

(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)oxan-4-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=C(O)C3=C4C(=C2)C(=O)OC2=C(O)C(O)=CC(C(=O)O3)=C42)[C@H](O)[C@H](OC(C)=O)[C@H]1O

InChI Identifier

InChI=1S/C22H18O13/c1-5-13(25)19(32-6(2)23)16(28)22(31-5)33-10-4-8-12-11-7(20(29)35-18(12)15(10)27)3-9(24)14(26)17(11)34-21(8)30/h3-5,13,16,19,22,24-28H,1-2H3/t5-,13-,16+,19+,22-/m0/s1

InChI Key

FWLMKEVVQAYJNO-BGTADKINSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Siphoneugena densiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Phenolic glycoside
7,8-dihydroxycoumarin
O-glycosyl compound
Isocoumarin
Glycosyl compound
Coumarin
2-benzopyran
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.54	ChemAxon
pKa (Strongest Acidic)	5.83	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	198.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.36 m³·mol⁻¹	ChemAxon
Polarizability	45.29 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

163060608

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4r,5r,6s)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-4-yl acetate (NP0233152)

MOL for NP0233152 ((2s,3s,4r,5r,6s)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-4-yl acetate)

3D MOL for NP0233152 ((2s,3s,4r,5r,6s)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-4-yl acetate)

3D SDF for NP0233152 ((2s,3s,4r,5r,6s)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-4-yl acetate)

3D-SDF for NP0233152 ((2s,3s,4r,5r,6s)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-4-yl acetate)

PDB for NP0233152 ((2s,3s,4r,5r,6s)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-4-yl acetate)

3D PDB for NP0233152 ((2s,3s,4r,5r,6s)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-4-yl acetate)

SMILES for NP0233152 ((2s,3s,4r,5r,6s)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-4-yl acetate)

INCHI for NP0233152 ((2s,3s,4r,5r,6s)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-4-yl acetate)

Structure for NP0233152 ((2s,3s,4r,5r,6s)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-4-yl acetate)

3D Structure for NP0233152 ((2s,3s,4r,5r,6s)-3,5-dihydroxy-2-methyl-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-4-yl acetate)