NP-MRD: Showing NP-Card for 16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (NP0198945)

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Record Information

Version

2.0

Created at

2022-09-04 17:29:45 UTC

Updated at

2022-09-04 17:29:45 UTC

NP-MRD ID

NP0198945

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Description

Bafilomycin A1 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. Bafilomycin A1 is an extremely weak basic (essentially neutral) compound (based on its pKa). 16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is found in Streptomyces spectabilis. Isoforms a1 and a2 target V-ATPase intracellularly, to synaptic vesicles and endosomes respectively.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171507232D          

 44 45  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 29 83  1  0
 29 84  1  0
 29 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  6
 34 90  1  0
 35 91  1  1
 36 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  1
 38 96  1  0
 39 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 40102  1  0
M  END


  Mrv1533004171507232D          

 44 45  0  0  0  0            999 V2000
    1.9370   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -1.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744   -1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -2.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637   -3.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -3.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -3.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209   -3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -4.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -4.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -4.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -5.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -3.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198945

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C=CC=C(C)CC(C)C(O)C(C)C=C(C)C=C(OC)C(=O)OC1C(C)C(O)C(C)C1(O)CC(O)C(C)C(O1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3

> <INCHI_KEY>
XDHNQDDQEHDUTM-UHFFFAOYSA-N

> <FORMULA>
C35H58O9

> <MOLECULAR_WEIGHT>
622.84

> <EXACT_MASS>
622.408083448

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
69.07041636908505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-{4-[2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
5.081522923

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.36775477175016

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.6894535546142

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7344085907907704

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
174.52820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <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       3.616  -1.851   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.142  -3.298   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.659  -3.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.132  -2.118   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.122  -0.939   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.639  -1.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.166  -2.653   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.176  -3.833   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.682  -2.921   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.209  -4.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.219  -5.547   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.726  -4.635   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.715  -3.455   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.252  -6.082   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.769  -6.350   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.262  -7.262   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.746  -6.995   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.469  -6.133   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.756  -8.174   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.239  -7.907   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.249  -9.087   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.776 -10.534   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.713  -6.460   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.702  -5.280   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.196  -6.192   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.669  -4.745   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.153  -4.478   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.626  -3.031   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.163  -5.657   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.689  -7.105   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.646  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.119  -3.943   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.344  -6.570   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.990  -7.340   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.990  -8.880   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.324  -9.650   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.344  -9.650   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.344 -11.190   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.677  -8.880   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.677  -7.340   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.011  -9.650   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.345  -8.880   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.011 -11.190   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25    3   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   41                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40   33                                                       
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₉

Average Mass

622.8400 Da

Monoisotopic Mass

622.40808 Da

IUPAC Name

16-{4-[2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Traditional Name

16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

CAS Registry Number

Not Available

SMILES

COC1C=CC=C(C)CC(C)C(O)C(C)C=C(C)C=C(OC)C(=O)OC1C(C)C(O)C(C)C1(O)CC(O)C(C)C(O1)C(C)C

InChI Identifier

InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3

InChI Key

XDHNQDDQEHDUTM-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
Streptomyces spectabilis	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
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a macrolide antibiotic (CPD-10325 )

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	3.89	ALOGPS
logP	5.08	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	174.53 m³·mol⁻¹	ChemAxon
Polarizability	69.07 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

Bafilomycin

METLIN ID

Not Available

PubChem Compound

2287

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (NP0198945)

MOL for NP0198945 (16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D MOL for NP0198945 (16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D SDF for NP0198945 (16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D-SDF for NP0198945 (16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

PDB for NP0198945 (16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D PDB for NP0198945 (16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

SMILES for NP0198945 (16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

INCHI for NP0198945 (16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

Structure for NP0198945 (16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D Structure for NP0198945 (16-[4-(2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)