NP-MRD: Showing NP-Card for {7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid (NP0286032)

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Record Information

Version

2.0

Created at

2022-09-09 14:26:32 UTC

Updated at

2022-09-09 14:26:32 UTC

NP-MRD ID

NP0286032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid

Description

2-{7-[5-(5-{[4-(Acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]Octan-5-yl}acetic acid belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Based on a literature review very few articles have been published on 2-{7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]Octan-5-yl}acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092216262D          

 37 39  0  0  0  0            999 V2000
    1.1270  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105  -11.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270  -10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 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
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 25 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
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 23 34  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
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    2.8588    0.5692    0.7062 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4423    0.6904    1.2379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0169    0.8599    2.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    2.0246    0.6024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5484    2.7396    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    1.9195   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4835   -0.1447   -1.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5930    1.2202   -0.6058 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7985    0.3554   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7840    0.7673   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3372   -0.9184   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309    0.1754    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316   -1.0300    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902   -2.8146   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497   -1.6562   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4259   -1.9420   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5469    1.2861   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723    1.5186   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -2.4714    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    1.4014    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -0.6410    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -1.0024    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8238    0.2000    2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 74  1  0
 36 75  1  6
 37 76  1  0
 37 77  1  0
 37 78  1  0
M  END


  Mrv1652309092216262D          

 37 39  0  0  0  0            999 V2000
    1.1270  -11.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 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
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 25 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
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 23 34  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC(C)=O)C=CC(O)=NC1CC(C)C(CC=C(C)C=CC2CC3(CO3)CC(CC(O)=O)O2)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C28H41NO8/c1-17(6-9-22-14-28(16-34-28)15-23(37-22)13-27(32)33)7-10-25-18(2)12-24(20(4)36-25)29-26(31)11-8-19(3)35-21(5)30/h6-9,11,18-20,22-25H,10,12-16H2,1-5H3,(H,29,31)(H,32,33)

> <INCHI_KEY>
QPCQVHMOLDTVHX-UHFFFAOYSA-N

> <FORMULA>
C28H41NO8

> <MOLECULAR_WEIGHT>
519.635

> <EXACT_MASS>
519.283217284

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.83629568094638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid

> <JCHEM_LOGP>
2.447450380222012

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.370172419209537

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.576188949208467

> <JCHEM_PKA_STRONGEST_BASIC>
3.9585899319814

> <JCHEM_POLAR_SURFACE_AREA>
127.18000000000002

> <JCHEM_REFRACTIVITY>
139.60399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       2.104 -21.903   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -20.569   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.206 -20.569   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.104 -19.235   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334 -17.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.206 -17.902   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.104 -16.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -15.234   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104 -13.900   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.644 -13.900   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.334 -12.567   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.104 -11.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -9.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104  -8.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.644  -8.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414  -7.232   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.644  -5.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.954  -4.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.644  -3.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.724   4.771   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.724   2.104   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.414   0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.414  -9.899   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.644 -11.233   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.414 -12.567   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25   27                                                       
CONECT   27   26   25                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   23                                                       
CONECT   35   16   36                                                       
CONECT   36   35   12   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

View in JSmol

Synonyms

Value	Source
2-{7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetate	Generator

Chemical Formula

C₂₈H₄₁NO₈

Average Mass

519.6350 Da

Monoisotopic Mass

519.28322 Da

IUPAC Name

2-{7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid

Traditional Name

{7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CC(OC(C)=O)C=CC(O)=NC1CC(C)C(CC=C(C)C=CC2CC3(CO3)CC(CC(O)=O)O2)OC1C

InChI Identifier

InChI=1S/C28H41NO8/c1-17(6-9-22-14-28(16-34-28)15-23(37-22)13-27(32)33)7-10-25-18(2)12-24(20(4)36-25)29-26(31)11-8-19(3)35-21(5)30/h6-9,11,18-20,22-25H,10,12-16H2,1-5H3,(H,29,31)(H,32,33)

InChI Key

QPCQVHMOLDTVHX-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 oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Oxane
Carboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Oxacycle
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.45	ChemAxon
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	3.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.18 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	139.6 m³·mol⁻¹	ChemAxon
Polarizability	57.84 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

123288730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid (NP0286032)

MOL for NP0286032 ({7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid)

3D MOL for NP0286032 ({7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid)

3D SDF for NP0286032 ({7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid)

3D-SDF for NP0286032 ({7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid)

PDB for NP0286032 ({7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid)

3D PDB for NP0286032 ({7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid)

SMILES for NP0286032 ({7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid)

INCHI for NP0286032 ({7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid)

Structure for NP0286032 ({7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid)

3D Structure for NP0286032 ({7-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-1,6-dioxaspiro[2.5]octan-5-yl}acetic acid)