NP-MRD: Showing NP-Card for neolinulicin A (NP0333284)

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Record Information

Version

2.0

Created at

2024-05-20 10:23:28 UTC

Updated at

2024-11-01 00:37:39 UTC

NP-MRD ID

NP0333284

Natural Product DOI

https://doi.org/10.57994/2635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neolinulicin A

Description

Neolinulicin A belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on neolinulicin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02012312592D          

 42 44  0  0  1  0            999 V2000
    0.9703   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -4.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -3.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -2.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -1.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5865   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222    0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    1.7852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0828    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    2.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    0.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.0717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8849    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    2.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    3.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    2.0717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9269    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704    2.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    0.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -4.3325    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  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
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 33  1  1  0  0  0
 24 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 22 37  1  0  0  0  0
 11 38  2  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 42  2  0  0  0  0
M  END


  Mrv2104 02012312592D          

 42 44  0  0  1  0            999 V2000
    0.9703   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -4.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -3.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -2.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -1.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5865   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222    0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    1.7852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0828    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    2.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    0.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.0717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8849    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    2.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    3.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    2.0717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9269    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704    2.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    0.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -4.3325    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  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
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 33  1  1  0  0  0
 24 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 22 37  1  0  0  0  0
 11 38  2  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CCCOC(C)=O)C1=CC2=C(C=C1C)[C@@](CC[C@@H]2C(O)=O)(C(O)=O)C1=CC([C@@H](C)CCCOC(C)=O)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O8/c1-20(9-7-15-41-24(5)35)28-18-26(12-11-22(28)3)34(33(39)40)14-13-27(32(37)38)30-19-29(23(4)17-31(30)34)21(2)10-8-16-42-25(6)36/h11-12,17-21,27H,7-10,13-16H2,1-6H3,(H,37,38)(H,39,40)/t20-,21-,27-,34-/m0/s1

> <INCHI_KEY>
QEZQVSHEBHDNRW-OMFPZSQYSA-N

> <FORMULA>
C34H44O8

> <MOLECULAR_WEIGHT>
580.718

> <EXACT_MASS>
580.303618377

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.859267494107556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S)-6-[(2S)-5-(acetyloxy)pentan-2-yl]-1-{3-[(2S)-5-(acetyloxy)pentan-2-yl]-4-methylphenyl}-7-methyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylic acid

> <JCHEM_LOGP>
6.864836650666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.63370561725887

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9581898435087304

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6927828479634455

> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002

> <JCHEM_REFRACTIVITY>
159.52389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S)-6-[(2S)-5-(acetyloxy)pentan-2-yl]-1-{3-[(2S)-5-(acetyloxy)pentan-2-yl]-4-methylphenyl}-7-methyl-3,4-dihydro-2H-naphthalene-1,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-23         0                                  
HETATM    1  C   UNK     0       1.811  -9.802   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.338  -8.355   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.348  -7.175   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.875  -5.728   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.885  -4.548   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.412  -3.101   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.422  -1.921   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.095  -2.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.948  -0.474   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.041   0.705   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.485   2.153   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.505   3.332   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.021   3.065   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.011   4.245   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.548   1.618   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.022   4.779   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.539   5.047   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.529   3.867   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.518   5.047   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.035   4.779   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.992   6.494   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.862   3.097   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.196   3.867   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.530   3.097   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.863   3.867   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.197   3.097   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.531   3.867   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.864   3.097   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.198   3.867   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.532   3.097   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.865   3.867   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.532   1.557   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.863   5.407   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.530   1.557   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.863   0.787   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.196   0.787   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.862   1.557   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.002   2.420   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.992   1.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.465  -0.207   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.455  -1.387   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.855  -8.087   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   40                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22   38                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   25                                                            
CONECT   34   24   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   22                                                       
CONECT   38   11   18   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39    9   41                                                  
CONECT   41   40                                                            
CONECT   42    2                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₄O₈

Average Mass

580.7180 Da

Monoisotopic Mass

580.30362 Da

IUPAC Name

(1S,4S)-6-[(2S)-5-(acetyloxy)pentan-2-yl]-1-{3-[(2S)-5-(acetyloxy)pentan-2-yl]-4-methylphenyl}-7-methyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylic acid

Traditional Name

(1S,4S)-6-[(2S)-5-(acetyloxy)pentan-2-yl]-1-{3-[(2S)-5-(acetyloxy)pentan-2-yl]-4-methylphenyl}-7-methyl-3,4-dihydro-2H-naphthalene-1,4-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](CCCOC(C)=O)C1=CC2=C(C=C1C)[C@@](CC[C@@H]2C(O)=O)(C(O)=O)C1=CC([C@@H](C)CCCOC(C)=O)=C(C)C=C1

InChI Identifier

InChI=1S/C34H44O8/c1-20(9-7-15-41-24(5)35)28-18-26(12-11-22(28)3)34(33(39)40)14-13-27(32(37)38)30-19-29(23(4)17-31(30)34)21(2)10-8-16-42-25(6)36/h11-12,17-21,27H,7-10,13-16H2,1-6H3,(H,37,38)(H,39,40)/t20-,21-,27-,34-/m0/s1

InChI Key

QEZQVSHEBHDNRW-OMFPZSQYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	Not Available	Tianjin University of Traditional Chinese Medicine	Zheng Niu	2024-05-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Tianjin University of Traditional Chinese Medicine	Zheng Niu	2024-05-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	Not Available	Tianjin University of Traditional Chinese Medicine	Zheng Niu	2024-05-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
japonica		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Tetracarboxylic acid or derivatives
1-naphthalenecarboxylic acid or derivatives
1-naphthalenecarboxylic acid
Tetralin
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	6.86	ChemAxon
pKa (Strongest Acidic)	3.96	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	159.52 m³·mol⁻¹	ChemAxon
Polarizability	63.86 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

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

Not Available

Showing NP-Card for neolinulicin A (NP0333284)

MOL for NP0333284 (neolinulicin A)

3D MOL for NP0333284 (neolinulicin A)

3D SDF for NP0333284 (neolinulicin A)

3D-SDF for NP0333284 (neolinulicin A)

PDB for NP0333284 (neolinulicin A)

3D PDB for NP0333284 (neolinulicin A)

SMILES for NP0333284 (neolinulicin A)

INCHI for NP0333284 (neolinulicin A)

Structure for NP0333284 (neolinulicin A)

3D Structure for NP0333284 (neolinulicin A)