NP-MRD: Showing NP-Card for (1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (2r)-2-methylbutanoate (NP0256321)

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Record Information

Version

1.0

Created at

2022-09-07 21:06:18 UTC

Updated at

2022-09-07 21:06:18 UTC

NP-MRD ID

NP0256321

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (2r)-2-methylbutanoate

Description

(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]Nonadec-14-en-8-yl (2R)-2-methylbutanoate belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. (1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (2r)-2-methylbutanoate is found in Ailanthus excelsa. Based on a literature review very few articles have been published on (1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]Nonadec-14-en-8-yl (2R)-2-methylbutanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072223062D          

 34 38  0  0  1  0            999 V2000
   -3.7404    3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    3.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    2.2897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6598    1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    2.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    1.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.7115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4277   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -0.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -0.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    0.0002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8057   -0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -0.0073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2393   -0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -1.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -0.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    1.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    1.1887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3765    2.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    0.8164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6819    1.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    1.4132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0781    0.8690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8131    0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    1.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397    2.0645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2525    2.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    2.4736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0710    3.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    2.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3253    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328    1.1911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 25  1  1  0  0  0
M  END


  Mrv1652309072223062D          

 34 38  0  0  1  0            999 V2000
   -3.7404    3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    3.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    2.2897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6598    1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    2.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    1.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.7115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4277   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -0.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -0.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    0.0002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8057   -0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -0.0073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2393   -0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -1.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -0.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    1.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    1.1887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3765    2.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    0.8164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6819    1.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    1.4132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0781    0.8690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8131    0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    1.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397    2.0645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2525    2.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    2.4736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0710    3.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    2.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3253    2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328    1.1911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0256321

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@@]22[C@H]3[C@@]3(C)[C@H](O)C(=O)C=C(C)[C@@H]3C[C@H]2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10-,12-,13+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1

> <INCHI_KEY>
GCIFFNDSOLTCAI-NBEYFOSASA-N

> <FORMULA>
C25H34O9

> <MOLECULAR_WEIGHT>
478.538

> <EXACT_MASS>
478.220282675

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.8347303970818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl (2R)-2-methylbutanoate

> <JCHEM_LOGP>
1.3525261726666646

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.896648680849935

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.893041211003025

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559868723794606

> <JCHEM_POLAR_SURFACE_AREA>
139.59000000000003

> <JCHEM_REFRACTIVITY>
117.32520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.982   6.516   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.612   5.812   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.537   4.274   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.832   3.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.168   3.570   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.873   4.404   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.092   2.032   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.723   1.328   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.665  -0.218   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.947  -1.072   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.259  -0.868   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.096   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.504  -0.737   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.891  -0.014   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.180  -0.856   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.095  -2.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.554  -0.162   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.640   1.376   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.014   2.071   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.351   2.219   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.436   3.756   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.976   1.524   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.139   3.055   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.599   2.638   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.146   1.622   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.518   1.065   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.527   2.527   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.381   3.854   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.338   5.060   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.074   4.617   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.132   6.156   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.408   3.781   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.474   4.893   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.368   2.223   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   12   26   34                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    8   25                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-Trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0,.0,.0,]nonadec-14-en-8-yl (2R)-2-methylbutanoic acid	Generator

Chemical Formula

C₂₅H₃₄O₉

Average Mass

478.5380 Da

Monoisotopic Mass

478.22028 Da

IUPAC Name

(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl (2R)-2-methylbutanoate

Traditional Name

(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@@]22[C@H]3[C@@]3(C)[C@H](O)C(=O)C=C(C)[C@@H]3C[C@H]2OC1=O

InChI Identifier

InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10-,12-,13+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1

InChI Key

GCIFFNDSOLTCAI-NBEYFOSASA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ailanthus excelsa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Quassinoids

Alternative Parents

Substituents

Triterpenoid
Polycyclic triterpenoid
C-20 quassinoid skeleton
Quassinoid
Naphthopyran
Naphthalene
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Oxepane
Cyclohexenone
Fatty acyl
Dicarboxylic acid or derivatives
Oxane
Pyran
Tetrahydrofuran
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Cyclic ketone
Hemiacetal
Lactone
Ketone
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	1.35	ChemAxon
pKa (Strongest Acidic)	10.89	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.33 m³·mol⁻¹	ChemAxon
Polarizability	48.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

162919187

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (2r)-2-methylbutanoate (NP0256321)

MOL for NP0256321 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (2r)-2-methylbutanoate)

3D MOL for NP0256321 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (2r)-2-methylbutanoate)

3D SDF for NP0256321 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (2r)-2-methylbutanoate)

3D-SDF for NP0256321 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (2r)-2-methylbutanoate)

PDB for NP0256321 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (2r)-2-methylbutanoate)

3D PDB for NP0256321 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (2r)-2-methylbutanoate)

SMILES for NP0256321 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (2r)-2-methylbutanoate)

INCHI for NP0256321 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (2r)-2-methylbutanoate)

Structure for NP0256321 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (2r)-2-methylbutanoate)

3D Structure for NP0256321 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (2r)-2-methylbutanoate)