NP-MRD: Showing NP-Card for Tiacumicin A (NP0061975)

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Record Information

Version

2.0

Created at

2022-04-28 06:40:06 UTC

Updated at

2022-04-28 06:40:06 UTC

NP-MRD ID

NP0061975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tiacumicin A

Description

(3S,4R,5R,6R)-6-{[(2R,4E,6E,8R,9R,10E,12R,14E,16Z)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy}-4,5-dihydroxy-2,2-dimethyloxan-3-yl acetate 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. Tiacumicin A is found in Dactylosporangium aurantiacum subsp. hamdenensis AB718C-41. Based on a literature review very few articles have been published on (3S,4R,5R,6R)-6-{[(2R,4E,6E,8R,9R,10E,12R,14E,16Z)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy}-4,5-dihydroxy-2,2-dimethyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208402D          

 43 44  0  0  1  0            999 V2000
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  7 41  1  0  0  0  0
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  1 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282208402D          

 43 44  0  0  1  0            999 V2000
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    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  1  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 11 23  1  0  0  0  0
 10 24  1  1  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 27 37  1  1  0  0  0
 26 38  1  6  0  0  0
  9 39  1  1  0  0  0
 39 40  1  0  0  0  0
  7 41  1  0  0  0  0
  6 42  1  1  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1C\C=C(/C)\C=C(C)\[C@H](O[C@@H]2OC(C)(C)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)[C@H](CC)\C=C(C)\[C@H](O)C\C=C\C=C(C)/C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O9/c1-10-25-19-22(5)27(36)15-13-12-14-21(4)32(39)41-26(11-2)17-16-20(3)18-23(6)30(25)42-33-29(38)28(37)31(40-24(7)35)34(8,9)43-33/h12-14,16,18-19,25-31,33,36-38H,10-11,15,17H2,1-9H3/b13-12+,20-16+,21-14-,22-19+,23-18+/t25-,26-,27-,28-,29-,30+,31+,33-/m1/s1

> <INCHI_KEY>
XUIZTHTZQXQZGN-NVSJHVIASA-N

> <FORMULA>
C34H52O9

> <MOLECULAR_WEIGHT>
604.781

> <EXACT_MASS>
604.361133254

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.86942312942321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5R,6R)-6-{[(2R,4E,6E,8R,9R,10E,12R,14E,16Z)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy}-4,5-dihydroxy-2,2-dimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
5.122841627999998

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.875809600754952

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.269216940304702

> <JCHEM_PKA_STRONGEST_BASIC>
-1.377079217355008

> <JCHEM_POLAR_SURFACE_AREA>
131.75

> <JCHEM_REFRACTIVITY>
168.58960000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5R,6R)-6-{[(2R,4E,6E,8R,9R,10E,12R,14E,16Z)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy}-4,5-dihydroxy-2,2-dimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.057   8.290   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.611   8.290   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
CONECT    1    2   18   43                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   39                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17    1   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22   13                                                            
CONECT   23   11                                                            
CONECT   24   10   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   38                                                  
CONECT   27   26   28   37                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29   25                                                       
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   27                                                            
CONECT   38   26                                                            
CONECT   39    9   40                                                       
CONECT   40   39                                                            
CONECT   41    7                                                            
CONECT   42    6                                                            
CONECT   43    1                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Value	Source
(3S,4R,5R,6R)-6-{[(2R,4E,6E,8R,9R,10E,12R,14E,16Z)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy}-4,5-dihydroxy-2,2-dimethyloxan-3-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₂O₉

Average Mass

604.7810 Da

Monoisotopic Mass

604.36113 Da

IUPAC Name

(3S,4R,5R,6R)-6-{[(2R,4E,6E,8R,9R,10E,12R,14E,16Z)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy}-4,5-dihydroxy-2,2-dimethyloxan-3-yl acetate

Traditional Name

(3S,4R,5R,6R)-6-{[(2R,4E,6E,8R,9R,10E,12R,14E,16Z)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy}-4,5-dihydroxy-2,2-dimethyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC[C@@H]1C\C=C(/C)\C=C(C)\[C@H](O[C@@H]2OC(C)(C)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)[C@H](CC)\C=C(C)\[C@H](O)C\C=C\C=C(C)/C(=O)O1

InChI Identifier

InChI=1S/C34H52O9/c1-10-25-19-22(5)27(36)15-13-12-14-21(4)32(39)41-26(11-2)17-16-20(3)18-23(6)30(25)42-33-29(38)28(37)31(40-24(7)35)34(8,9)43-33/h12-14,16,18-19,25-31,33,36-38H,10-11,15,17H2,1-9H3/b13-12+,20-16+,21-14-,22-19+,23-18+/t25-,26-,27-,28-,29-,30+,31+,33-/m1/s1

InChI Key

XUIZTHTZQXQZGN-NVSJHVIASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Dactylosporangium aurantiacum subsp. hamdenensis AB718C-41	-	KNApSAcK

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
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.13	ALOGPS
logP	5.12	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	168.59 m³·mol⁻¹	ChemAxon
Polarizability	67.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

162892888

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Tiacumicin A (NP0061975)

MOL for NP0061975 (Tiacumicin A)

3D MOL for NP0061975 (Tiacumicin A)

3D SDF for NP0061975 (Tiacumicin A)

3D-SDF for NP0061975 (Tiacumicin A)

PDB for NP0061975 (Tiacumicin A)

3D PDB for NP0061975 (Tiacumicin A)

SMILES for NP0061975 (Tiacumicin A)

INCHI for NP0061975 (Tiacumicin A)

Structure for NP0061975 (Tiacumicin A)

3D Structure for NP0061975 (Tiacumicin A)