NP-MRD: Showing NP-Card for (2r,3s)-n-[(s)-[(2r,4s,6s)-6-[(2s,3s)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid (NP0325512)

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Record Information

Version

2.0

Created at

2022-09-12 06:19:14 UTC

Updated at

2022-09-12 06:19:15 UTC

NP-MRD ID

NP0325512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s)-n-[(s)-[(2r,4s,6s)-6-[(2s,3s)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid

Description

(2R,3S)-N-[(S)-[(2R,4S,6S)-6-[(2S,3S)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. (2r,3s)-n-[(s)-[(2r,4s,6s)-6-[(2s,3s)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid is found in Ircinia ramosa. Based on a literature review very few articles have been published on (2R,3S)-N-[(S)-[(2R,4S,6S)-6-[(2S,3S)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122208192D          

 43 45  0  0  1  0            999 V2000
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0026   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  6  0  0  0
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 16 43  1  0  0  0  0
M  END

     RDKit          3D

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 38 90  1  0
M  END


  Mrv1652309122208192D          

 43 45  0  0  1  0            999 V2000
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2474   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  4  0  0  0
 10 12  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 13  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 27  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 29 42  1  0  0  0  0
 23 43  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H](N=C(O)[C@H](O)[C@H](CO)CC(C)=C)[C@H]1C[C@H](O)C(C)(C)[C@H](C[C@H](O)[C@H](C)[C@H]2CC3=C(C)C(O)=CC(O)=C3C(=O)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H47NO11/c1-14(2)8-17(13-33)27(38)28(39)32-29(41-7)23-12-24(37)31(5,6)25(42-23)11-20(35)16(4)22-9-18-15(3)19(34)10-21(36)26(18)30(40)43-22/h10,16-17,20,22-25,27,29,33-38H,1,8-9,11-13H2,2-7H3,(H,32,39)/t16-,17-,20-,22+,23+,24-,25-,27+,29-/m0/s1

> <INCHI_KEY>
MKFHUMRNGHHQKJ-VARXCUINSA-N

> <FORMULA>
C31H47NO11

> <MOLECULAR_WEIGHT>
609.713

> <EXACT_MASS>
609.314911337

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.01399511898364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-N-[(S)-[(2R,4S,6S)-6-[(2S,3S)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid

> <JCHEM_LOGP>
2.956640191000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.841735308651813

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.756554108602104

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2157820921160831

> <JCHEM_POLAR_SURFACE_AREA>
198.72999999999996

> <JCHEM_REFRACTIVITY>
157.2894

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-N-[(S)-[(2R,4S,6S)-6-[(2S,3S)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      18.672 -12.320   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.015  -5.750   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.995  -5.750   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      24.006  -9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.675  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      33.342  -6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      32.008  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.675 -10.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      30.675 -11.550   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.007 -10.010   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      28.007 -11.550   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      26.674  -9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      21.339  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   31   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   29                                                       
CONECT   43   23   16                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S)-N-[(S)-[(2R,4S,6S)-6-[(2S,3S)-3-[(3R)-6,8-Dihydroxy-5-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidate	Generator

Chemical Formula

C₃₁H₄₇NO₁₁

Average Mass

609.7130 Da

Monoisotopic Mass

609.31491 Da

IUPAC Name

Traditional Name

(2R,3S)-N-[(S)-[(2R,4S,6S)-6-[(2S,3S)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid

CAS Registry Number

Not Available

SMILES

CO[C@H](N=C(O)[C@H](O)[C@H](CO)CC(C)=C)[C@H]1C[C@H](O)C(C)(C)[C@H](C[C@H](O)[C@H](C)[C@H]2CC3=C(C)C(O)=CC(O)=C3C(=O)O2)O1

InChI Identifier

InChI=1S/C31H47NO11/c1-14(2)8-17(13-33)27(38)28(39)32-29(41-7)23-12-24(37)31(5,6)25(42-23)11-20(35)16(4)22-9-18-15(3)19(34)10-21(36)26(18)30(40)43-22/h10,16-17,20,22-25,27,29,33-38H,1,8-9,11-13H2,2-7H3,(H,32,39)/t16-,17-,20-,22+,23+,24-,25-,27+,29-/m0/s1

InChI Key

MKFHUMRNGHHQKJ-VARXCUINSA-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

Species Name	Source	Reference
Ircinia ramosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Benzopyran
Isochromane
2-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Oxane
Vinylogous acid
Carboxylic acid ester
Lactone
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Oxacycle
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Hydrocarbon derivative
Organopnictogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Primary alcohol
Organic nitrogen compound
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	2.96	ChemAxon
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	198.73 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	157.29 m³·mol⁻¹	ChemAxon
Polarizability	65.01 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

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METLIN ID

Not Available

PubChem Compound

162869283

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s)-n-[(s)-[(2r,4s,6s)-6-[(2s,3s)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid (NP0325512)

MOL for NP0325512 ((2r,3s)-n-[(s)-[(2r,4s,6s)-6-[(2s,3s)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid)

3D MOL for NP0325512 ((2r,3s)-n-[(s)-[(2r,4s,6s)-6-[(2s,3s)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid)

3D SDF for NP0325512 ((2r,3s)-n-[(s)-[(2r,4s,6s)-6-[(2s,3s)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid)

3D-SDF for NP0325512 ((2r,3s)-n-[(s)-[(2r,4s,6s)-6-[(2s,3s)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid)

PDB for NP0325512 ((2r,3s)-n-[(s)-[(2r,4s,6s)-6-[(2s,3s)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid)

3D PDB for NP0325512 ((2r,3s)-n-[(s)-[(2r,4s,6s)-6-[(2s,3s)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid)

SMILES for NP0325512 ((2r,3s)-n-[(s)-[(2r,4s,6s)-6-[(2s,3s)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid)

INCHI for NP0325512 ((2r,3s)-n-[(s)-[(2r,4s,6s)-6-[(2s,3s)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid)

Structure for NP0325512 ((2r,3s)-n-[(s)-[(2r,4s,6s)-6-[(2s,3s)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid)

3D Structure for NP0325512 ((2r,3s)-n-[(s)-[(2r,4s,6s)-6-[(2s,3s)-3-[(3r)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-3-(hydroxymethyl)-5-methylhex-5-enimidic acid)