NP-MRD: Showing NP-Card for Hymenoratin B 2-O-[6'-O-acetyl-beta-D-glucopyranoside] (NP0064109)

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Record Information

Version

2.0

Created at

2022-04-28 08:23:54 UTC

Updated at

2022-04-28 08:23:54 UTC

NP-MRD ID

NP0064109

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hymenoratin B 2-O-[6'-O-acetyl-beta-D-glucopyranoside]

Description

(1S,3R,7S,9R,10S,11R,14S)-11-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.0³,⁷]Tetradecan-14-yl (2R)-2-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. Hymenoratin B 2-O-[6'-O-acetyl-beta-D-glucopyranoside] is found in Hymenoxys lemmonii. Based on a literature review very few articles have been published on (1S,3R,7S,9R,10S,11R,14S)-11-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.0³,⁷]Tetradecan-14-yl (2R)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282210232D          

 40 43  0  0  1  0            999 V2000
    3.4829    2.3555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3084    1.5491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5691    1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6293    2.3347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1364    2.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    2.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3110    3.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    2.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    0.9948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050    1.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1888    4.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8397    3.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3634    5.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    5.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592   -0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3956   -1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  6  0  0  0
 12 13  2  0  0  0  0
  2 14  1  6  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 20 25  1  0  0  0  0
 24 26  1  1  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
 23 31  1  6  0  0  0
 22 32  1  1  0  0  0
 21 33  1  6  0  0  0
 15 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  6  0  0  0
M  END

     RDKit          3D

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 38 77  1  0
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M  END


  Mrv1652304282210232D          

 40 43  0  0  1  0            999 V2000
    3.4829    2.3555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3084    1.5491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3111    1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7998    4.1697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6253    3.3633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8397    3.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    3.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4184    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583    1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854    4.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    5.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    5.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592   -0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -0.8698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9991   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -1.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  6  0  0  0
 12 13  2  0  0  0  0
  2 14  1  6  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 20 25  1  0  0  0  0
 24 26  1  1  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
 23 31  1  6  0  0  0
 22 32  1  1  0  0  0
 21 33  1  6  0  0  0
 15 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0064109

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O12/c1-7-12(2)24(33)40-27-28(6)9-16-14(4)25(34)37-17(16)8-13(3)20(28)18(10-36-27)38-26-23(32)22(31)21(30)19(39-26)11-35-15(5)29/h12-13,16-23,26-27,30-32H,4,7-11H2,1-3,5-6H3/t12-,13-,16-,17+,18+,19-,20-,21-,22+,23-,26-,27+,28+/m1/s1

> <INCHI_KEY>
WPEXBINRRGEXCJ-WPEPNABFSA-N

> <FORMULA>
C28H42O12

> <MOLECULAR_WEIGHT>
570.632

> <EXACT_MASS>
570.267626792

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.35379005711119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7S,9R,10S,11R,14S)-11-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.0^{3,7}]tetradecan-14-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
2.0519329813333336

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.214762877961967

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212052399932588

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850221156457

> <JCHEM_POLAR_SURFACE_AREA>
167.28

> <JCHEM_REFRACTIVITY>
135.2485

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7S,9R,10S,11R,14S)-11-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.0^{3,7}]tetradecan-14-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.501   4.397   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.176   2.892   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.796   2.208   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.401   2.861   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.041   4.358   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.988   5.573   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.528   5.590   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.181   6.985   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.506   4.479   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.917   3.056   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.581   2.697   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.088   2.056   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.967   0.521   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.963   1.366   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.316   1.857   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.783   2.327   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.108   3.832   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.968   4.867   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.294   6.372   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.760   6.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.086   8.348   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.552   8.818   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.693   7.783   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.367   6.278   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.901   5.808   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.508   5.243   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.974   5.714   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.115   4.679   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.581   5.149   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.789   3.174   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.159   8.254   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.878  10.323   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.946   9.383   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.990   0.352   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.524  -0.119   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.383   0.916   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.198  -1.624   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.732  -2.094   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.406  -3.599   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.339  -2.658   0.000  0.00  0.00           C+0
CONECT    1    2    7   18                                                  
CONECT    2    1    3   14   15                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4   13                                                  
CONECT   13   12                                                            
CONECT   14    2                                                            
CONECT   15    2   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    1   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   23                                                            
CONECT   32   22                                                            
CONECT   33   21                                                            
CONECT   34   15   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,7S,9R,10S,11R,14S)-11-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.0,]tetradecan-14-yl (2R)-2-methylbutanoic acid	Generator

Chemical Formula

C₂₈H₄₂O₁₂

Average Mass

570.6320 Da

Monoisotopic Mass

570.26763 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H42O12/c1-7-12(2)24(33)40-27-28(6)9-16-14(4)25(34)37-17(16)8-13(3)20(28)18(10-36-27)38-26-23(32)22(31)21(30)19(39-26)11-35-15(5)29/h12-13,16-23,26-27,30-32H,4,7-11H2,1-3,5-6H3/t12-,13-,16-,17+,18+,19-,20-,21-,22+,23-,26-,27+,28+/m1/s1

InChI Key

WPEXBINRRGEXCJ-WPEPNABFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hymenoxys lemmonii	Plant	KNApSAcK

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

Disaccharide
O-glycosyl compound
Tricarboxylic acid or derivatives
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
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	1.21	ALOGPS
logP	2.05	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	167.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	135.25 m³·mol⁻¹	ChemAxon
Polarizability	59.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

163046616

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Hymenoratin B 2-O-[6'-O-acetyl-beta-D-glucopyranoside] (NP0064109)

MOL for NP0064109 (Hymenoratin B 2-O-[6'-O-acetyl-beta-D-glucopyranoside])

3D MOL for NP0064109 (Hymenoratin B 2-O-[6'-O-acetyl-beta-D-glucopyranoside])

3D SDF for NP0064109 (Hymenoratin B 2-O-[6'-O-acetyl-beta-D-glucopyranoside])

3D-SDF for NP0064109 (Hymenoratin B 2-O-[6'-O-acetyl-beta-D-glucopyranoside])

PDB for NP0064109 (Hymenoratin B 2-O-[6'-O-acetyl-beta-D-glucopyranoside])

3D PDB for NP0064109 (Hymenoratin B 2-O-[6'-O-acetyl-beta-D-glucopyranoside])

SMILES for NP0064109 (Hymenoratin B 2-O-[6'-O-acetyl-beta-D-glucopyranoside])

INCHI for NP0064109 (Hymenoratin B 2-O-[6'-O-acetyl-beta-D-glucopyranoside])

Structure for NP0064109 (Hymenoratin B 2-O-[6'-O-acetyl-beta-D-glucopyranoside])

3D Structure for NP0064109 (Hymenoratin B 2-O-[6'-O-acetyl-beta-D-glucopyranoside])