NP-MRD: Showing NP-Card for Filipin IV (NP0062294)

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Record Information

Version

2.0

Created at

2022-04-28 06:59:07 UTC

Updated at

2022-04-28 06:59:07 UTC

NP-MRD ID

NP0062294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Filipin IV

Description

(3S,4S,6R,8S,10R,12S,14S,16R,17E,19E,21E,23E,27S,28S)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one 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. Filipin IV is found in Streptomyces filipinensis NRRL 2437. Based on a literature review very few articles have been published on (3S,4S,6R,8S,10R,12S,14S,16R,17E,19E,21E,23E,27S,28S)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208592D          

 46 46  0  0  1  0            999 V2000
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 39 95  1  6
 40 96  1  0
 38 93  1  0
 38 94  1  0
 36 91  1  6
 37 92  1  0
 35 89  1  0
 35 90  1  0
 33 87  1  1
 34 88  1  0
 32 85  1  0
 32 86  1  0
 30 83  1  1
 31 84  1  0
 29 81  1  0
 29 82  1  0
 27 79  1  6
 28 80  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 24 75  1  0
 23 74  1  0
 22 73  1  0
 21 72  1  0
 20 71  1  0
 19 70  1  0
 18 69  1  0
 17 68  1  0
 16 67  1  0
 14 65  1  6
 15 66  1  0
 12 61  1  1
 13 62  1  0
 13 63  1  0
 13 64  1  0
M  END


  Mrv1652304282208592D          

 46 46  0  0  1  0            999 V2000
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
   -1.4289    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    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    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    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
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 18 32  1  0  0  0  0
 17 33  1  1  0  0  0
 15 34  1  6  0  0  0
 13 35  1  6  0  0  0
 11 36  1  1  0  0  0
  9 37  1  1  0  0  0
  7 38  1  6  0  0  0
  5 39  1  1  0  0  0
  4 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0062294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@@H](O)[C@H]1[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@H](C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,23-14+/t24-,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-/m0/s1

> <INCHI_KEY>
IMQSIXYSKPIGPD-UVDMRRKZSA-N

> <FORMULA>
C35H58O11

> <MOLECULAR_WEIGHT>
654.838

> <EXACT_MASS>
654.397912688

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.6172430579748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6R,8S,10R,12S,14S,16R,17E,19E,21E,23E,25E,27S,28S)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.00900219800000257

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.067177110703287

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.56274098915387

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7576733375185105

> <JCHEM_POLAR_SURFACE_AREA>
208.36999999999998

> <JCHEM_REFRACTIVITY>
181.83430000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6R,8S,10R,12S,14S,16R,17E,19E,21E,23E,25E,27S,28S)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

> <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  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.672   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -17.338   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004   7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -20.005   5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -17.338   0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -14.670   0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -12.003   0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.336   0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
CONECT    1    2   29                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   40                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   36                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   33                                                  
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28    1   30                                                  
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32   18                                                            
CONECT   33   17                                                            
CONECT   34   15                                                            
CONECT   35   13                                                            
CONECT   36   11                                                            
CONECT   37    9                                                            
CONECT   38    7                                                            
CONECT   39    5                                                            
CONECT   40    4   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   40                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₁₁

Average Mass

654.8380 Da

Monoisotopic Mass

654.39791 Da

IUPAC Name

(3S,4S,6R,8S,10R,12S,14S,16R,17E,19E,21E,23E,25E,27S,28S)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

Traditional Name

(3S,4S,6R,8S,10R,12S,14S,16R,17E,19E,21E,23E,25E,27S,28S)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H](O)[C@H]1[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@H](C)OC1=O

InChI Identifier

InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,23-14+/t24-,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-/m0/s1

InChI Key

IMQSIXYSKPIGPD-UVDMRRKZSA-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 filipinensis NRRL 2437	Bacteria	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
Fatty alcohol
Fatty acyl
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
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	0.98	ALOGPS
logP	0.009	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.56	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	208.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	181.83 m³·mol⁻¹	ChemAxon
Polarizability	72.62 Å³	ChemAxon
Number of Rings	1	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

162960201

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Filipin IV (NP0062294)

MOL for NP0062294 (Filipin IV)

3D MOL for NP0062294 (Filipin IV)

3D SDF for NP0062294 (Filipin IV)

3D-SDF for NP0062294 (Filipin IV)

PDB for NP0062294 (Filipin IV)

3D PDB for NP0062294 (Filipin IV)

SMILES for NP0062294 (Filipin IV)

INCHI for NP0062294 (Filipin IV)

Structure for NP0062294 (Filipin IV)

3D Structure for NP0062294 (Filipin IV)