NP-MRD: Showing NP-Card for 14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione (NP0159346)

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Record Information

Version

2.0

Created at

2022-09-02 17:05:10 UTC

Updated at

2022-09-02 17:05:10 UTC

NP-MRD ID

NP0159346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione

Description

14-Ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]Octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione is found in Fraxinus insularis and Fraxinus uhdei. 14-Ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]Octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171510172D          

 45 49  0  0  0  0            999 V2000
    9.6597    0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1035    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3532    2.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1590    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5209    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7706    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5764    2.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6318    3.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1325    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0771    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8274    0.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4086    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8525    3.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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M  END


  Mrv1533004171510172D          

 45 49  0  0  0  0            999 V2000
    9.6597    0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8829    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4390    0.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8274    0.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4086    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8525    3.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0467    3.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7970    2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792    1.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7842    1.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554    1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    1.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    2.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    3.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    3.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959    3.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    4.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    5.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    6.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897    6.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782    5.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    5.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9788    5.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6344    5.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023    4.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8032    4.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    5.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    4.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200    3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  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
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  2  0  0  0  0
 34 44  1  0  0  0  0
 32 45  2  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C1CC(=O)OCCC1=CC=C(O)C(OC3=CC=C(CCOC2=O)C=C3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O13/c1-2-20-21-14-26(35)40-11-10-18-5-8-23(34)24(13-18)43-19-6-3-17(4-7-19)9-12-41-30(39)22(21)16-42-31(20)45-32-29(38)28(37)27(36)25(15-33)44-32/h2-8,13,16,21,25,27-29,31-34,36-38H,9-12,14-15H2,1H3

> <INCHI_KEY>
MCQFLJJLPSRQQT-UHFFFAOYSA-N

> <FORMULA>
C32H36O13

> <MOLECULAR_WEIGHT>
628.627

> <EXACT_MASS>
628.215591219

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
63.02711557939193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.9550167666666662

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.206650421346058

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.426584207192008

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
190.66999999999996

> <JCHEM_REFRACTIVITY>
155.78769999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      18.031   1.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.993   2.270   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.459   3.738   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.963   4.069   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      20.002   2.931   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      21.506   3.261   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      21.972   4.729   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      23.476   5.060   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.942   6.527   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      25.446   6.858   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      24.514   3.922   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      26.018   4.252   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      24.048   2.454   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      25.086   1.317   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      22.544   2.124   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.078   0.656   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      19.429   5.536   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.391   6.674   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.887   6.344   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.421   4.876   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.454   3.581   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.162   2.726   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.790   1.320   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.664   2.335   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.117   2.446   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.696   3.084   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.557   4.172   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.075   3.673   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.893   4.677   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.186   6.203   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.997   7.181   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.646   6.792   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.837   8.413   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.688   9.822   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.988  11.379   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.434  11.983   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.719  11.060   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.346  10.957   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.894  10.511   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.117   9.452   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.804   7.971   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.299   8.341   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.422   9.531   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.983   8.968   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.811   5.719   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
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   41                                                  
CONECT   20   19    3   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   45                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   44                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   19   42                                                  
CONECT   42   41                                                            
CONECT   43   37   44                                                       
CONECT   44   43   34                                                       
CONECT   45   32   27                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₆O₁₃

Average Mass

628.6270 Da

Monoisotopic Mass

628.21559 Da

IUPAC Name

14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione

Traditional Name

14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione

CAS Registry Number

Not Available

SMILES

CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C1CC(=O)OCCC1=CC=C(O)C(OC3=CC=C(CCOC2=O)C=C3)=C1

InChI Identifier

InChI=1S/C32H36O13/c1-2-20-21-14-26(35)40-11-10-18-5-8-23(34)24(13-18)43-19-6-3-17(4-7-19)9-12-41-30(39)22(21)16-42-31(20)45-32-29(38)28(37)27(36)25(15-33)44-32/h2-8,13,16,21,25,27-29,31-34,36-38H,9-12,14-15H2,1H3

InChI Key

MCQFLJJLPSRQQT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fraxinus insularis	LOTUS Database	35616633
Fraxinus uhdei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Hexose monosaccharide
Diaryl ether
Glycosyl compound
O-glycosyl compound
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Benzenoid
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Ether
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Carbonyl group
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	2.09	ALOGPS
logP	1.96	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	190.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	155.79 m³·mol⁻¹	ChemAxon
Polarizability	63.03 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	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione (NP0159346)

MOL for NP0159346 (14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

3D MOL for NP0159346 (14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

3D SDF for NP0159346 (14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

3D-SDF for NP0159346 (14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

PDB for NP0159346 (14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

3D PDB for NP0159346 (14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

SMILES for NP0159346 (14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

INCHI for NP0159346 (14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

Structure for NP0159346 (14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

3D Structure for NP0159346 (14-ethylidene-4-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)