NP-MRD: Showing NP-Card for 15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid (NP0308525)

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Record Information

Version

2.0

Created at

2022-09-11 02:20:47 UTC

Updated at

2022-09-11 02:20:47 UTC

NP-MRD ID

NP0308525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid

Description

15-(6-Amino-2-hydroxy-3-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on 15-(6-amino-2-hydroxy-3-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112204202D          

 43 44  0  0  0  0            999 V2000
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    0.4125    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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    0.4125    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 C   0  0  0  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
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   -8.5737   -0.8250    0.0000 C   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
  1  2  1  0  0  0  0
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 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112204202D          

 43 44  0  0  0  0            999 V2000
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    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    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
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  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
   -6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 C   0  0  0  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   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8250    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0308525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CC(O)=O)C(O)C(C)C(O)C(C)C(O)C(C)C(O)C(C)C=C(C)C(=O)C1=C(O)C(C)=CC2=C1C(=O)C=C(N)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H43NO10/c1-13(8-9-23(35)36)26(37)17(5)30(41)19(7)31(42)18(6)27(38)14(2)10-15(3)28(39)25-24-20(11-16(4)29(25)40)32(43)21(33)12-22(24)34/h8-14,17-19,26-27,30-31,37-38,40-42H,33H2,1-7H3,(H,35,36)

> <INCHI_KEY>
BXYIKURIGMBFKA-UHFFFAOYSA-N

> <FORMULA>
C32H43NO10

> <MOLECULAR_WEIGHT>
601.693

> <EXACT_MASS>
601.288696589

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.622832937265784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(6-amino-2-hydroxy-3-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid

> <JCHEM_LOGP>
2.264958680000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.566673006675144

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.527100669929828

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9856998548554925

> <JCHEM_POLAR_SURFACE_AREA>
215.68

> <JCHEM_REFRACTIVITY>
164.0206

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003   0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.670   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0     -17.338  -3.850   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -17.338  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    2   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   29   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Value	Source
15-(6-Amino-2-hydroxy-3-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoate	Generator

Chemical Formula

C₃₂H₄₃NO₁₀

Average Mass

601.6930 Da

Monoisotopic Mass

601.28870 Da

IUPAC Name

15-(6-amino-2-hydroxy-3-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid

Traditional Name

15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid

CAS Registry Number

Not Available

SMILES

CC(C=CC(O)=O)C(O)C(C)C(O)C(C)C(O)C(C)C(O)C(C)C=C(C)C(=O)C1=C(O)C(C)=CC2=C1C(=O)C=C(N)C2=O

InChI Identifier

InChI=1S/C32H43NO10/c1-13(8-9-23(35)36)26(37)17(5)30(41)19(7)31(42)18(6)27(38)14(2)10-15(3)28(39)25-24-20(11-16(4)29(25)40)32(43)21(33)12-22(24)34/h8-14,17-19,26-27,30-31,37-38,40-42H,33H2,1-7H3,(H,35,36)

InChI Key

BXYIKURIGMBFKA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Long-chain fatty acid
Naphthoquinone
Naphthalene
Quinone
Aryl ketone
Amino fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Benzenoid
Alpha-branched alpha,beta-unsaturated-ketone
Alpha,beta-unsaturated ketone
Vinylogous acid
Vinylogous amide
Acryloyl-group
Enone
Secondary alcohol
Amino acid or derivatives
Amino acid
Ketone
Polyol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Enamine
Organic nitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary amine
Alcohol
Amine
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	2.26	ChemAxon
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.68 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	164.02 m³·mol⁻¹	ChemAxon
Polarizability	63.62 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

163052376

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid (NP0308525)

MOL for NP0308525 (15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid)

3D MOL for NP0308525 (15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid)

3D SDF for NP0308525 (15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid)

3D-SDF for NP0308525 (15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid)

PDB for NP0308525 (15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid)

3D PDB for NP0308525 (15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid)

SMILES for NP0308525 (15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid)

INCHI for NP0308525 (15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid)

Structure for NP0308525 (15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid)

3D Structure for NP0308525 (15-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-5,7,9,11-tetrahydroxy-4,6,8,10,12,14-hexamethyl-15-oxopentadeca-2,13-dienoic acid)