NP-MRD: Showing NP-Card for (1s,5s,6s,7s)-10-({[(2r,3r,4s,6s)-3,4-dihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate (NP0153353)

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Record Information

Version

2.0

Created at

2022-09-02 09:59:59 UTC

Updated at

2022-09-02 09:59:59 UTC

NP-MRD ID

NP0153353

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,5s,6s,7s)-10-({[(2r,3r,4s,6s)-3,4-dihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate

Description

(1S,5S,6S,7S)-10-({[(2R,3R,4S,6S)-3,4-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]Dec-9-en-7-yl 3-methylbutanoate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on (1S,5S,6S,7S)-10-({[(2R,3R,4S,6S)-3,4-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]Dec-9-en-7-yl 3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212002D          

 43 47  0  0  1  0            999 V2000
   -2.4539   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4701   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -2.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0776    0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    3.0472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 43 39  1  1  0  0  0
  8 43  1  0  0  0  0
 35 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022212002D          

 43 47  0  0  1  0            999 V2000
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   -0.0776    0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    3.0472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4995    3.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    4.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0999    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    4.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    5.3296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0801    5.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760    5.6695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4681    5.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    6.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    6.4709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0756    7.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    6.7016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4914    7.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    6.1309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7003    6.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    4.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    4.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8757    4.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    3.2779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4832    2.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3293    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -0.5924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076   -1.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -2.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35 11  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 43 39  1  1  0  0  0
  8 43  1  0  0  0  0
 35 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H](O)[C@H]2O)[C@H]2C3OC3[C@@](O)(CO)[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O16/c1-10(2)3-15(31)42-24-17-16(22-23(43-22)27(17,36)9-29)11(6-37-24)7-38-25-18(32)13(30)4-12(40-25)8-39-26-21(35)20(34)19(33)14(5-28)41-26/h6,10,12-14,16-26,28-30,32-36H,3-5,7-9H2,1-2H3/t12-,13-,14+,16+,17+,18+,19+,20-,21+,22?,23?,24-,25+,26+,27+/m0/s1

> <INCHI_KEY>
WNZZSOHZUPLGJX-RSVVSZCZSA-N

> <FORMULA>
C27H42O16

> <MOLECULAR_WEIGHT>
622.617

> <EXACT_MASS>
622.247285272

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.83149219932683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S,6S,7S)-10-({[(2R,3R,4S,6S)-3,4-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0^{2,4}]dec-9-en-7-yl 3-methylbutanoate

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-3.676505440666667

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.388765112697207

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.914426253087163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834222816576

> <JCHEM_POLAR_SURFACE_AREA>
246.81999999999996

> <JCHEM_REFRACTIVITY>
137.49240000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,6S,7S)-10-({[(2R,3R,4S,6S)-3,4-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0^{2,4}]dec-9-en-7-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.581  -0.953   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.468  -2.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.835  -3.514   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.990  -1.587   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.878  -2.652   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.244  -4.148   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.601  -2.222   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.967  -0.726   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.145   0.339   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.221   1.835   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.700   2.266   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.066   3.762   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.545   4.192   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.911   5.688   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.799   6.753   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.165   8.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.053   9.314   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.575   8.883   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.538   9.949   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.016   9.518   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.128  10.583   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.607  10.152   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.719  11.218   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.762  12.079   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.874  13.144   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.284  12.510   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.917  14.005   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.171  11.444   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.307  11.875   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.644   8.680   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.756   7.614   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.235   8.045   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.390   6.119   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.502   5.054   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.812   1.201   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.348   1.314   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.874   1.107   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.931  -0.111   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.755  -1.106   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.868  -2.171   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.812  -2.323   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.395  -3.749   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.446  -0.295   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   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28                                                            
CONECT   30   16   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   14   34                                                  
CONECT   34   33                                                            
CONECT   35   11   36   43                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   38                                                       
CONECT   38   37   36   39                                                  
CONECT   39   38   40   41   43                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   39    8   35                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
(1S,5S,6S,7S)-10-({[(2R,3R,4S,6S)-3,4-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0,]dec-9-en-7-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₇H₄₂O₁₆

Average Mass

622.6170 Da

Monoisotopic Mass

622.24729 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H](O)[C@H]2O)[C@H]2C3OC3[C@@](O)(CO)[C@@H]12

InChI Identifier

InChI=1S/C27H42O16/c1-10(2)3-15(31)42-24-17-16(22-23(43-22)27(17,36)9-29)11(6-37-24)7-38-25-18(32)13(30)4-12(40-25)8-39-26-21(35)20(34)19(33)14(5-28)41-26/h6,10,12-14,16-26,28-30,32-36H,3-5,7-9H2,1-2H3/t12-,13-,14+,16+,17+,18+,19+,20-,21+,22?,23?,24-,25+,26+,27+/m0/s1

InChI Key

WNZZSOHZUPLGJX-RSVVSZCZSA-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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
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	-1.8	ALOGPS
logP	-3.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	246.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	137.49 m³·mol⁻¹	ChemAxon
Polarizability	61.83 Å³	ChemAxon
Number of Rings	5	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

6325058

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,5s,6s,7s)-10-({[(2r,3r,4s,6s)-3,4-dihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate (NP0153353)

MOL for NP0153353 ((1s,5s,6s,7s)-10-({[(2r,3r,4s,6s)-3,4-dihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

3D MOL for NP0153353 ((1s,5s,6s,7s)-10-({[(2r,3r,4s,6s)-3,4-dihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

3D SDF for NP0153353 ((1s,5s,6s,7s)-10-({[(2r,3r,4s,6s)-3,4-dihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

3D-SDF for NP0153353 ((1s,5s,6s,7s)-10-({[(2r,3r,4s,6s)-3,4-dihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

PDB for NP0153353 ((1s,5s,6s,7s)-10-({[(2r,3r,4s,6s)-3,4-dihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

3D PDB for NP0153353 ((1s,5s,6s,7s)-10-({[(2r,3r,4s,6s)-3,4-dihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

SMILES for NP0153353 ((1s,5s,6s,7s)-10-({[(2r,3r,4s,6s)-3,4-dihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

INCHI for NP0153353 ((1s,5s,6s,7s)-10-({[(2r,3r,4s,6s)-3,4-dihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

Structure for NP0153353 ((1s,5s,6s,7s)-10-({[(2r,3r,4s,6s)-3,4-dihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)

3D Structure for NP0153353 ((1s,5s,6s,7s)-10-({[(2r,3r,4s,6s)-3,4-dihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate)