NP-MRD: Showing NP-Card for Lasalocid A (NP0085911)

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Record Information

Version

2.0

Created at

2022-04-29 06:20:24 UTC

Updated at

2022-04-29 06:20:24 UTC

NP-MRD ID

NP0085911

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lasalocid A

Description

Lasalocid, also known as avatec, belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Thus, lasalocid is considered to be a polyether antibiotic lipid molecule. Lasalocid A is found in Streptomyces lasaliensis. Lasalocid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1572001261617162D          

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M  END

     RDKit          3D

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M  END


  Mrv1572001261617162D          

 50 52  0  0  1  0            999 V2000
   -1.4521    4.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817   -0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387    2.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    2.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2637    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    1.5694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4354    0.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8348    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8541    1.6274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8348    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    2.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5492    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    2.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1203    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890    0.6576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1867    2.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0231    1.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    0.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    0.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    1.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0120    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    0.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347    2.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    3.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970    1.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    3.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1028   -0.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    3.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    1.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242    3.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  0  0  0  0
 19  4  1  6  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 20 13  1  0  0  0  0
 21  6  1  1  0  0  0
 21 18  1  0  0  0  0
 22  7  1  1  0  0  0
 23  8  1  1  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  9  1  0  0  0  0
 26 16  1  0  0  0  0
 27 24  2  0  0  0  0
 28 19  1  0  0  0  0
 28 22  1  0  0  0  0
 29 20  2  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 25 30  1  1  0  0  0
 31 21  1  0  0  0  0
 31 25  1  6  0  0  0
 32 27  1  0  0  0  0
 33 10  1  1  0  0  0
 33 17  1  0  0  0  0
 33 23  1  0  0  0  0
 34 11  1  6  0  0  0
 34 18  1  0  0  0  0
 26 34  1  6  0  0  0
 28 35  1  6  0  0  0
 36 29  1  0  0  0  0
 37 30  2  0  0  0  0
 38 32  2  0  0  0  0
 39 32  1  0  0  0  0
 33 40  1  6  0  0  0
 41 23  1  0  0  0  0
 41 26  1  0  0  0  0
 42 31  1  0  0  0  0
 42 34  1  0  0  0  0
 19 43  1  1  0  0  0
 21 44  1  6  0  0  0
 22 45  1  6  0  0  0
 23 46  1  6  0  0  0
 25 47  1  6  0  0  0
 26 48  1  1  0  0  0
 28 49  1  1  0  0  0
 31 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0085911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(CCC1=C(C(O)=O)C(O)=C(C)C=C1)[C@]([H])(O)[C@]([H])(C)C(=O)[C@]([H])(CC)[C@@]1([H])O[C@@](CC)(C[C@]1([H])C)[C@@]1([H])CC[C@](O)(CC)[C@]([H])(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1

> <INCHI_KEY>
BBMULGJBVDDDNI-OWKLGTHSSA-N

> <FORMULA>
C34H54O8

> <MOLECULAR_WEIGHT>
590.798

> <EXACT_MASS>
590.381868699

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
66.61111519940248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
7.665259109333331

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.556437654088406

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6407442382114934

> <JCHEM_PKA_STRONGEST_BASIC>
-3.00171022442235

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
162.80230000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lasalocid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-16         0                                  
HETATM    1  C   UNK     0      -2.711   7.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.406  -0.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.370   6.552   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.291   6.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.293   2.151   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.394   1.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.377   6.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.985  -0.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.044   6.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.925  -0.267   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.846   5.087   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.624   4.461   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.959   4.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.958   5.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.625   5.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.468   3.664   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.714   2.759   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.045   2.609   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.291   5.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.959   2.921   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.539   2.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.377   5.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.146   0.601   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.292   4.461   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.044   5.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.061   3.038   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.292   2.921   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.043   4.461   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.625   2.151   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.711   4.461   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.378   4.461   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.958   2.151   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.553   1.227   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.815   3.943   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.043   2.921   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.625   0.611   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.711   2.921   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.958   0.611   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.624   2.921   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -13.089   1.335   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.900   1.506   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.785   5.087   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0       2.624   6.001   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.101   3.481   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.043   6.001   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0     -11.392  -0.304   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.711   6.001   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.654   2.411   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.291   3.691   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.458   5.999   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   21                                                            
CONECT    7   22                                                            
CONECT    8   23                                                            
CONECT    9    1   25                                                       
CONECT   10    2   33                                                       
CONECT   11    3   34                                                       
CONECT   12   14   19                                                       
CONECT   13   15   20                                                       
CONECT   14   12   24                                                       
CONECT   15   13   24                                                       
CONECT   16   17   26                                                       
CONECT   17   16   33                                                       
CONECT   18   21   34                                                       
CONECT   19    4   12   28   43                                             
CONECT   20    5   13   29                                                  
CONECT   21    6   18   31   44                                             
CONECT   22    7   28   30   45                                             
CONECT   23    8   33   41   46                                             
CONECT   24   14   15   27                                                  
CONECT   25    9   30   31   47                                             
CONECT   26   16   34   41   48                                             
CONECT   27   24   29   32                                                  
CONECT   28   19   22   35   49                                             
CONECT   29   20   27   36                                                  
CONECT   30   22   25   37                                                  
CONECT   31   21   25   42   50                                             
CONECT   32   27   38   39                                                  
CONECT   33   10   17   23   40                                             
CONECT   34   11   18   26   42                                             
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   30                                                            
CONECT   38   32                                                            
CONECT   39   32                                                            
CONECT   40   33                                                            
CONECT   41   23   26                                                       
CONECT   42   31   34                                                       
CONECT   43   19                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   28                                                            
CONECT   50   31                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Value	Source
Avatec	MeSH
Lasalocid a	MeSH
Lasalocid	MeSH

Chemical Formula

C₃₄H₅₄O₈

Average Mass

590.7980 Da

Monoisotopic Mass

590.38187 Da

IUPAC Name

6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

Traditional Name

lasalocid

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC1=C(C(O)=O)C(O)=C(C)C=C1)[C@]([H])(O)[C@]([H])(C)C(=O)[C@]([H])(CC)[C@@]1([H])O[C@@](CC)(C[C@]1([H])C)[C@@]1([H])CC[C@](O)(CC)[C@]([H])(C)O1

InChI Identifier

InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1

InChI Key

BBMULGJBVDDDNI-OWKLGTHSSA-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
Streptomyces lasaliensis	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
Fatty alcohol
Benzoic acid or derivatives
Benzoic acid
Benzoyl
O-cresol
1-hydroxy-4-unsubstituted benzenoid
Toluene
Phenol
Monocyclic benzene moiety
Fatty acyl
Beta-hydroxy ketone
Benzenoid
Oxane
Vinylogous acid
Tetrahydrofuran
Tertiary alcohol
Ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Monocarboxylic acid or derivatives
Ether
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Polyether polyketides (LMPK09000002 )

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	4.91	ALOGPS
logP	7.67	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	162.8 m³·mol⁻¹	ChemAxon
Polarizability	66.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB11423

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

Lasalocid

METLIN ID

Not Available

PubChem Compound

5360807

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lasalocid A (NP0085911)

MOL for NP0085911 (Lasalocid A)

3D MOL for NP0085911 (Lasalocid A)

3D SDF for NP0085911 (Lasalocid A)

3D-SDF for NP0085911 (Lasalocid A)

PDB for NP0085911 (Lasalocid A)

3D PDB for NP0085911 (Lasalocid A)

SMILES for NP0085911 (Lasalocid A)

INCHI for NP0085911 (Lasalocid A)

Structure for NP0085911 (Lasalocid A)

3D Structure for NP0085911 (Lasalocid A)