NP-MRD: Showing NP-Card for (1r,2s,5r,6r)-2-[(3s,3as,4s,7ar)-4,7a-dimethyl-1-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3h-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde (NP0286046)

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Record Information

Version

2.0

Created at

2022-09-09 14:28:03 UTC

Updated at

2022-09-09 14:28:03 UTC

NP-MRD ID

NP0286046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,5r,6r)-2-[(3s,3as,4s,7ar)-4,7a-dimethyl-1-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3h-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde

Description

Ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (1r,2s,5r,6r)-2-[(3s,3as,4s,7ar)-4,7a-dimethyl-1-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3h-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde is found in Phaseolus coccineus. Ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221920352D          

 46 50  0  0  1  0            999 V2000
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 21 46  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652305221920352D          

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    3.0217   -6.9928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3497   -6.2358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4111   -4.0033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8581   -5.5732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0058   -4.7218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3142   -4.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484   -3.2212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2197   -4.1668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8297   -2.7598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1846   -1.4204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5629   -7.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   -3.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -2.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -7.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -7.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -6.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327   -5.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -0.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -5.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -4.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -5.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461   -0.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825   -7.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -7.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -6.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413   -6.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898   -3.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -5.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -4.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  1  0  0  0
 15  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23  1  1  1  0  0  0
 23  6  1  1  0  0  0
 15 23  1  1  0  0  0
 23 19  1  0  0  0  0
 24  2  1  6  0  0  0
 24  7  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25  8  1  0  0  0  0
 25 10  1  0  0  0  0
 25 11  1  1  0  0  0
 25 15  1  0  0  0  0
 26 10  1  0  0  0  0
 26 12  1  6  0  0  0
 26 13  1  0  0  0  0
 27  9  1  0  0  0  0
 28 11  2  0  0  0  0
 29 12  1  0  0  0  0
 16 30  1  6  0  0  0
 17 31  1  6  0  0  0
 18 32  1  6  0  0  0
 33 22  2  0  0  0  0
 26 34  1  1  0  0  0
 35 14  1  0  0  0  0
 35 20  1  0  0  0  0
 20 36  1  1  0  0  0
 21 36  1  1  0  0  0
 37 21  1  0  0  0  0
 37 22  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  6  0  0  0
 15 40  1  6  0  0  0
 16 41  1  1  0  0  0
 17 42  1  6  0  0  0
 18 43  1  1  0  0  0
 19 44  1  6  0  0  0
 20 45  1  6  0  0  0
 21 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0286046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@](C[C@]1(O)CO)(C=O)[C@@]([H])(CC2)[C@]1(C)CCC[C@@]2(C)C(=O)O[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O11/c1-23(15-5-4-13-8-25(15,11-28)10-26(13,34)12-29)6-3-7-24(2)19(23)21(37-22(24)33)36-20-18(32)17(31)16(30)14(9-27)35-20/h11,13-21,27,29-32,34H,3-10,12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20+,21+,23+,24-,25+,26+/m1/s1

> <INCHI_KEY>
RNCYPVVUMUQCQI-QHGMSFHASA-N

> <FORMULA>
C26H40O11

> <MOLECULAR_WEIGHT>
528.5892

> <EXACT_MASS>
528.257062122

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.50780604068015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,6R)-2-[(3S,3aS,4S,7aR)-4,7a-dimethyl-1-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.6535024493333319

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.087312029542975

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192381904985117

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847602154027

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
125.26379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6R)-2-[(3S,3aS,4S,7aR)-4,7a-dimethyl-1-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3H-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       6.391  -6.750   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.213  -8.239   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.272  -5.163   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.783  -2.034   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.452  -3.421   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.763  -4.858   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.763  -6.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.849  -3.421   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.663 -12.169   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.078  -4.191   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.939  -6.653   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.577  -2.994   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.282  -1.691   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.193 -11.993   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.783  -4.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.111 -13.229   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.640 -13.053   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.253 -11.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.234  -7.473   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335 -10.403   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.477  -8.814   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.920  -9.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.744  -6.013   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.744  -7.778   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.282  -5.152   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.078  -2.651   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.051 -13.582   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.468  -7.107   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.123  -4.466   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.498 -14.642   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.558 -14.290   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.783 -11.464   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.261 -10.064   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.410  -1.264   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.805 -10.580   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.948  -8.990   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.519  -9.948   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0       4.939  -0.190   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.581 -13.406   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.314  -4.637   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.028 -14.466   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.723 -11.816   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.170 -12.877   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.701  -7.327   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.865 -10.227   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.007  -8.638   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    6    7                                                       
CONECT    4    5   13                                                       
CONECT    5    4   15                                                       
CONECT    6    3   23                                                       
CONECT    7    3   24                                                       
CONECT    8   13   25                                                       
CONECT    9   14   27                                                       
CONECT   10   25   26                                                       
CONECT   11   25   28                                                       
CONECT   12   26   29                                                       
CONECT   13    4    8   26   38                                             
CONECT   14    9   16   35   39                                             
CONECT   15    5   23   25   40                                             
CONECT   16   14   17   30   41                                             
CONECT   17   16   18   31   42                                             
CONECT   18   17   20   32   43                                             
CONECT   19   21   23   24   44                                             
CONECT   20   18   35   36   45                                             
CONECT   21   19   36   37   46                                             
CONECT   22   24   33   37                                                  
CONECT   23    1    6   15   19                                             
CONECT   24    2    7   19   22                                             
CONECT   25    8   10   11   15                                             
CONECT   26   10   12   13   34                                             
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   22                                                            
CONECT   34   26                                                            
CONECT   35   14   20                                                       
CONECT   36   20   21                                                       
CONECT   37   21   22                                                       
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₁₁

Average Mass

528.5892 Da

Monoisotopic Mass

528.25706 Da

IUPAC Name

(1R,2S,5R,6R)-2-[(3S,3aS,4S,7aR)-4,7a-dimethyl-1-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde

Traditional Name

(1R,2S,5R,6R)-2-[(3S,3aS,4S,7aR)-4,7a-dimethyl-1-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3H-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@](C[C@]1(O)CO)(C=O)[C@@]([H])(CC2)[C@]1(C)CCC[C@@]2(C)C(=O)O[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]12[H]

InChI Identifier

InChI=1S/C26H40O11/c1-23(15-5-4-13-8-25(15,11-28)10-26(13,34)12-29)6-3-7-24(2)19(23)21(37-22(24)33)36-20-18(32)17(31)16(30)14(9-27)35-20/h11,13-21,27,29-32,34H,3-10,12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20+,21+,23+,24-,25+,26+/m1/s1

InChI Key

RNCYPVVUMUQCQI-QHGMSFHASA-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
Phaseolus coccineus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpene lactone
Diterpenoid
Kaurane diterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Isobenzofuran
Gamma butyrolactone
Monosaccharide
Oxane
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Aldehyde
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	-0.31	ALOGPS
logP	-0.65	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.26 m³·mol⁻¹	ChemAxon
Polarizability	53.51 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

FDB017932

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

14780962

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,5r,6r)-2-[(3s,3as,4s,7ar)-4,7a-dimethyl-1-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3h-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde (NP0286046)

MOL for NP0286046 ((1r,2s,5r,6r)-2-[(3s,3as,4s,7ar)-4,7a-dimethyl-1-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3h-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde)

3D MOL for NP0286046 ((1r,2s,5r,6r)-2-[(3s,3as,4s,7ar)-4,7a-dimethyl-1-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3h-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde)

3D SDF for NP0286046 ((1r,2s,5r,6r)-2-[(3s,3as,4s,7ar)-4,7a-dimethyl-1-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3h-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde)

3D-SDF for NP0286046 ((1r,2s,5r,6r)-2-[(3s,3as,4s,7ar)-4,7a-dimethyl-1-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3h-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde)

PDB for NP0286046 ((1r,2s,5r,6r)-2-[(3s,3as,4s,7ar)-4,7a-dimethyl-1-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3h-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde)

3D PDB for NP0286046 ((1r,2s,5r,6r)-2-[(3s,3as,4s,7ar)-4,7a-dimethyl-1-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3h-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde)

SMILES for NP0286046 ((1r,2s,5r,6r)-2-[(3s,3as,4s,7ar)-4,7a-dimethyl-1-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3h-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde)

INCHI for NP0286046 ((1r,2s,5r,6r)-2-[(3s,3as,4s,7ar)-4,7a-dimethyl-1-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3h-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde)

Structure for NP0286046 ((1r,2s,5r,6r)-2-[(3s,3as,4s,7ar)-4,7a-dimethyl-1-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3h-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde)

3D Structure for NP0286046 ((1r,2s,5r,6r)-2-[(3s,3as,4s,7ar)-4,7a-dimethyl-1-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetrahydro-3h-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde)