NP-MRD: Showing NP-Card for 1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one (NP0285050)

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Record Information

Version

2.0

Created at

2022-09-09 13:02:28 UTC

Updated at

2022-09-09 13:02:29 UTC

NP-MRD ID

NP0285050

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one

Description

1-(5-Hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]Undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]Undec-10-en-2-yl)propan-2-one belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one is found in Prorocentrum lima. 1-(5-Hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]Undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]Undec-10-en-2-yl)propan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517072D          

 54 60  0  0  0  0            999 V2000
   -1.1270   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9744   -3.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7590   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7590   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9744   -2.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7636    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0962   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3425    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -4.5375    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  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  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 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
 21 22  1  0  0  0  0
 22 23  2  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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 35  1  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  2  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 43 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

120126  0  0  0  0  0  0  0  0999 V2000
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   -7.4964    1.2244   -0.4106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6230    1.0559   -1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6918    0.4907   -0.5908 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -12.1134    0.3120   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6151   -1.5775   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6040   -0.8967   -0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8100    1.8805    0.8784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5587    3.1844    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721   -0.4444   -0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7946    2.5827   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8601    3.9140    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1016   -0.1012    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3019   -1.1327   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0507   -1.4367   -1.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0285050

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(O)C1OC2CCC3(CCC(O3)C=CC(C)C3CC(C)=CC4(OC(CC(C)=O)CCC4O)O3)OC2C(O)C1=C)C1OC2(CCCCO2)CCC1C

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O11/c1-25-21-35(52-43(24-25)36(46)12-11-32(51-43)23-29(5)44)26(2)9-10-31-14-18-42(50-31)19-15-34-40(54-42)37(47)30(6)39(49-34)33(45)22-28(4)38-27(3)13-17-41(53-38)16-7-8-20-48-41/h9-10,24,26-28,31-40,45-47H,6-8,11-23H2,1-5H3

> <INCHI_KEY>
NJOGICJCSWVJKS-UHFFFAOYSA-N

> <FORMULA>
C43H66O11

> <MOLECULAR_WEIGHT>
758.99

> <EXACT_MASS>
758.460512945

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
85.5475661837323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
5.686804517666666

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.551652531993042

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.965041288036627

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1858918782912538

> <JCHEM_POLAR_SURFACE_AREA>
142.37

> <JCHEM_REFRACTIVITY>
203.4148

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.104  -4.469   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.874  -5.803   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.414  -5.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.184  -4.469   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.414  -3.135   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.724  -4.469   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.494  -5.803   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.034  -5.803   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.114  -5.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.019  -7.049   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.483  -6.573   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.483  -5.033   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -13.019  -4.557   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -15.729  -4.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.568  -2.596   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.814  -1.691   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.653  -0.159   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.221  -2.317   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -18.382  -3.849   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -19.789  -4.475   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -21.035  -3.570   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -20.874  -2.038   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -22.281  -2.665   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -23.527  -1.759   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -24.934  -2.386   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -26.179  -1.481   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -27.586  -2.107   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -26.018   0.051   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -23.366  -0.228   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -21.959   0.398   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.713  -0.507   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -19.306   0.120   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -19.467  -1.412   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -19.950  -6.007   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -11.344  -4.469   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -9.804  -4.469   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.034  -3.135   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.804  -1.802   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.494  -3.135   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.724  -1.802   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.564  -7.136   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.976  -7.136   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.516  -7.136   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.286  -8.470   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.516  -9.804   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.976  -9.804   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.414  -8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   38                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15   37                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33   35                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   24   34                                                  
CONECT   34   33                                                            
CONECT   35   24   20                                                       
CONECT   36   22                                                            
CONECT   37   11   38                                                       
CONECT   38   37    8   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    6   42                                                  
CONECT   42   41                                                            
CONECT   43    2   44   53                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50   51                                             
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   45   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   43   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₆O₁₁

Average Mass

758.9900 Da

Monoisotopic Mass

758.46051 Da

IUPAC Name

1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CC(O)C1OC2CCC3(CCC(O3)C=CC(C)C3CC(C)=CC4(OC(CC(C)=O)CCC4O)O3)OC2C(O)C1=C)C1OC2(CCCCO2)CCC1C

InChI Identifier

InChI=1S/C43H66O11/c1-25-21-35(52-43(24-25)36(46)12-11-32(51-43)23-29(5)44)26(2)9-10-31-14-18-42(50-31)19-15-34-40(54-42)37(47)30(6)39(49-34)33(45)22-28(4)38-27(3)13-17-41(53-38)16-7-8-20-48-41/h9-10,24,26-28,31-40,45-47H,6-8,11-23H2,1-5H3

InChI Key

NJOGICJCSWVJKS-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

Species Name	Source	Reference
Prorocentrum lima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Pyran
Oxane
Oxolane
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aldehyde
Alcohol
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	3.34	ALOGPS
logP	5.69	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	203.41 m³·mol⁻¹	ChemAxon
Polarizability	85.55 Å³	ChemAxon
Number of Rings	7	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

3309928

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one (NP0285050)

MOL for NP0285050 (1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one)

3D MOL for NP0285050 (1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one)

3D SDF for NP0285050 (1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one)

3D-SDF for NP0285050 (1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one)

PDB for NP0285050 (1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one)

3D PDB for NP0285050 (1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one)

SMILES for NP0285050 (1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one)

INCHI for NP0285050 (1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one)

Structure for NP0285050 (1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one)

3D Structure for NP0285050 (1-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)propan-2-one)