NP-MRD: Showing NP-Card for Manauealide A (NP0083336)

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Record Information

Version

2.0

Created at

2022-04-29 04:22:55 UTC

Updated at

2022-04-29 04:22:55 UTC

NP-MRD ID

NP0083336

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Manauealide A

Description

(1S,3R,4R,5S,9S,13R,14S)-3-[(2R,5R)-5-(4-chloro-3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]Octadecane-7,11-dione 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. Manauealide A is found in Gracilaria coronopifolia. Based on a literature review very few articles have been published on (1S,3R,4R,5S,9S,13R,14S)-3-[(2R,5R)-5-(4-chloro-3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]Octadecane-7,11-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206222D          

 43 46  0  0  1  0            999 V2000
   -1.7011    0.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    1.7425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9156    1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    0.9555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9397    0.2413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1083    0.2315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6958   -0.4830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8708   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -1.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.4923    3.7104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2109    3.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    4.5353    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  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 27 41  1  1  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304292206222D          

 43 46  0  0  1  0            999 V2000
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   -2.0555    1.7425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4583   -1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -1.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7792   -0.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -3.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -3.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -4.0553    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -2.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    1.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215    1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414    1.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0090    2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    3.2908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1804    3.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073    4.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083    3.2794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1690    3.2428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7557    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    1.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    2.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    4.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923    3.7104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2109    3.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    4.5353    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  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  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  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
  7 21  1  1  0  0  0
  5 22  1  6  0  0  0
  4 23  1  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  1  0  0  0
 32 39  1  0  0  0  0
  2 39  1  1  0  0  0
 32 40  1  1  0  0  0
 27 41  1  1  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083336

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H](CC[C@@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H](OC(=O)C[C@@](O)(O2)[C@@H](C)CC3(C)C)[C@H](C)O)[C@H]1C)C1=CC(O)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H47ClO10/c1-17(8-11-24(39-7)21-9-10-22(33)23(35)12-21)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26+,29-,31-,32+/m1/s1

> <INCHI_KEY>
IQIMZKXKJXCPHT-JLOWWIHBSA-N

> <FORMULA>
C32H47ClO10

> <MOLECULAR_WEIGHT>
627.17

> <EXACT_MASS>
626.2857754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.42613375973116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,5S,9S,13R,14S)-3-[(2R,5R)-5-(4-chloro-3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1^{1,5}]octadecane-7,11-dione

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
5.870502788333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.517369551281279

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.797173961526263

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0342786881768538

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
156.89530000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5S,9S,13R,14S)-3-[(2R,5R)-5-(4-chloro-3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1^{1,5}]octadecane-7,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -3.175   1.785   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.837   3.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.442   3.096   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.299   1.784   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.487   0.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.935   0.432   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.165  -0.902   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.625  -0.902   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.855  -2.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.685  -2.235   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.455  -0.902   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.995  -0.902   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.455  -3.569   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.995  -3.569   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.765  -4.903   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.995  -6.236   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.455  -6.236   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.685  -4.903   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       3.765  -7.570   0.000  0.00  0.00          Cl+0
HETATM   20  O   UNK     0       5.305  -4.903   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.935  -2.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.250  -0.888   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.874   1.987   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.000   3.089   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.344   2.336   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.350   4.626   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.926   6.143   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.803   7.245   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.295   7.714   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.360   9.252   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.749   7.374   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.749   6.122   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.182   6.053   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.411   4.709   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.235   3.385   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.920   2.583   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.122   1.849   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.382   7.369   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.478   4.729   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.051   7.494   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.252   6.926   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -11.594   6.169   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.237   8.466   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35   39                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21    7                                                            
CONECT   22    5                                                            
CONECT   23    4   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   41                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   39   40                                             
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34    2   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33                                                            
CONECT   39   32    2                                                       
CONECT   40   32                                                            
CONECT   41   27   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₇ClO₁₀

Average Mass

627.1700 Da

Monoisotopic Mass

626.28578 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H](CC[C@@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H](OC(=O)C[C@@](O)(O2)[C@@H](C)CC3(C)C)[C@H](C)O)[C@H]1C)C1=CC(O)=C(Cl)C=C1

InChI Identifier

InChI=1S/C32H47ClO10/c1-17(8-11-24(39-7)21-9-10-22(33)23(35)12-21)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26+,29-,31-,32+/m1/s1

InChI Key

IQIMZKXKJXCPHT-JLOWWIHBSA-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
Gracilaria coronopifolia	--	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
Benzylether
2-chlorophenol
2-halophenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Halobenzene
Chlorobenzene
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.19	ALOGPS
logP	5.87	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	156.9 m³·mol⁻¹	ChemAxon
Polarizability	65.43 Å³	ChemAxon
Number of Rings	4	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

162910661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Manauealide A (NP0083336)

MOL for NP0083336 (Manauealide A)

3D MOL for NP0083336 (Manauealide A)

3D SDF for NP0083336 (Manauealide A)

3D-SDF for NP0083336 (Manauealide A)

PDB for NP0083336 (Manauealide A)

3D PDB for NP0083336 (Manauealide A)

SMILES for NP0083336 (Manauealide A)

INCHI for NP0083336 (Manauealide A)

Structure for NP0083336 (Manauealide A)

3D Structure for NP0083336 (Manauealide A)