NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(2r,4ar,6ar,8s,10ar,10bs)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5h-furan-3-yl)-decahydro-1h-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate (NP0172053)

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Record Information

Version

2.0

Created at

2022-09-03 08:50:23 UTC

Updated at

2022-09-03 08:50:24 UTC

NP-MRD ID

NP0172053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-6-{[(2r,4ar,6ar,8s,10ar,10bs)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5h-furan-3-yl)-decahydro-1h-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

Description

CHEMBL540741 belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on CHEMBL540741.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032210502D          

 49 54  0  0  1  0            999 V2000
    1.1270    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 49  1  6  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
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 42 43  1  0
 42 40  1  0
 40 41  1  0
 40 38  1  0
  8 34  1  0
 31 10  1  0
 22 18  1  0
 30 13  1  0
 27 15  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 38 88  1  1
 36 87  1  1
 34 86  1  1
 46 98  1  6
 47 99  1  0
 48100  1  1
 49101  1  0
  6 55  1  6
  5 53  1  0
  5 54  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  8 56  1  6
 10 57  1  6
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  1
 16 66  1  0
 16 67  1  0
 17 68  1  1
 25 72  1  1
 26 73  1  0
 27 74  1  6
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  1
 32 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 44 96  1  6
 45 97  1  0
 42 94  1  6
 43 95  1  0
 40 92  1  1
 41 93  1  0
M  END


  Mrv1652309032210502D          

 49 54  0  0  1  0            999 V2000
    1.1270    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    0.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870   -1.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8855   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4105   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4105   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  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  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  6  0  0  0
 34 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0172053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](OC(O)[C@@H]4CC[C@H]3C2(C)C)C2=CCOC2=O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O15/c1-14-23(36)25(38)27(40)31(45-14)49-28-26(39)24(37)20(13-44-15(2)35)47-32(28)48-22-8-10-34(5)18-12-19(17-9-11-43-29(17)41)46-30(42)16(18)6-7-21(34)33(22,3)4/h9,14,16,18-28,30-32,36-40,42H,6-8,10-13H2,1-5H3/t14-,16+,18-,19+,20+,21-,22-,23-,24+,25+,26-,27+,28+,30?,31-,32-,34+/m0/s1

> <INCHI_KEY>
IMSTVEZCJJRGPI-INQZPJAISA-N

> <FORMULA>
C34H52O15

> <MOLECULAR_WEIGHT>
700.775

> <EXACT_MASS>
700.330620974

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.16752406598498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2R,4aR,6aR,8S,10aR,10bS)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-2,5-dihydrofuran-3-yl)-dodecahydro-1H-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.40559927699999876

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.287538279175076

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.80936701973483

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395536

> <JCHEM_POLAR_SURFACE_AREA>
220.12999999999997

> <JCHEM_REFRACTIVITY>
165.3934

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(2R,4aR,6aR,8S,10aR,10bS)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5H-furan-3-yl)-decahydro-1H-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.104   0.151   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564   0.151   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.206  -1.183   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.206   1.485   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.746   1.485   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.516   0.151   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.746  -1.183   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.516  -2.516   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.746  -3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494  -1.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.867   0.224   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.012   1.255   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.345   0.485   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.025  -1.022   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.056  -2.166   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.494  -3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.494  -6.517   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.510  -6.723   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.742  -6.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.056  -2.516   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.826  -3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.366  -3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.136  -2.516   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.676  -2.516   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.446  -1.183   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.446  -3.850   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.986  -3.850   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.676  -5.184   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.446  -6.517   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.136  -5.184   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.366  -6.517   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.826  -1.183   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.366  -1.183   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.056   0.151   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.826   1.485   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   48                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   30                                             
CONECT   14   13                                                            
CONECT   15   13   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22                                                            
CONECT   24   17   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   15   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   13   31                                                  
CONECT   31   30   10   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    8   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   36   45                                                  
CONECT   45   44                                                            
CONECT   46   34   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    6   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂O₁₅

Average Mass

700.7750 Da

Monoisotopic Mass

700.33062 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(2R,4aR,6aR,8S,10aR,10bS)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-2,5-dihydrofuran-3-yl)-dodecahydro-1H-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6R)-6-{[(2R,4aR,6aR,8S,10aR,10bS)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5H-furan-3-yl)-decahydro-1H-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](OC(O)[C@@H]4CC[C@H]3C2(C)C)C2=CCOC2=O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H52O15/c1-14-23(36)25(38)27(40)31(45-14)49-28-26(39)24(37)20(13-44-15(2)35)47-32(28)48-22-8-10-34(5)18-12-19(17-9-11-43-29(17)41)46-30(42)16(18)6-7-21(34)33(22,3)4/h9,14,16,18-28,30-32,36-40,42H,6-8,10-13H2,1-5H3/t14-,16+,18-,19+,20+,21-,22-,23-,24+,25+,26-,27+,28+,30?,31-,32-,34+/m0/s1

InChI Key

IMSTVEZCJJRGPI-INQZPJAISA-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 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
Clerodane diterpenoid
Naphthopyran
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Pyran
Oxane
2-furanone
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Dihydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Hemiacetal
Polyol
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	-0.13	ALOGPS
logP	0.41	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.39 m³·mol⁻¹	ChemAxon
Polarizability	73.17 Å³	ChemAxon
Number of Rings	6	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

24612616

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45272457

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(2r,4ar,6ar,8s,10ar,10bs)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5h-furan-3-yl)-decahydro-1h-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate (NP0172053)

MOL for NP0172053 ([(2r,3s,4s,5r,6r)-6-{[(2r,4ar,6ar,8s,10ar,10bs)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5h-furan-3-yl)-decahydro-1h-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate)

3D MOL for NP0172053 ([(2r,3s,4s,5r,6r)-6-{[(2r,4ar,6ar,8s,10ar,10bs)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5h-furan-3-yl)-decahydro-1h-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate)

3D SDF for NP0172053 ([(2r,3s,4s,5r,6r)-6-{[(2r,4ar,6ar,8s,10ar,10bs)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5h-furan-3-yl)-decahydro-1h-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate)

3D-SDF for NP0172053 ([(2r,3s,4s,5r,6r)-6-{[(2r,4ar,6ar,8s,10ar,10bs)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5h-furan-3-yl)-decahydro-1h-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate)

PDB for NP0172053 ([(2r,3s,4s,5r,6r)-6-{[(2r,4ar,6ar,8s,10ar,10bs)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5h-furan-3-yl)-decahydro-1h-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate)

3D PDB for NP0172053 ([(2r,3s,4s,5r,6r)-6-{[(2r,4ar,6ar,8s,10ar,10bs)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5h-furan-3-yl)-decahydro-1h-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate)

SMILES for NP0172053 ([(2r,3s,4s,5r,6r)-6-{[(2r,4ar,6ar,8s,10ar,10bs)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5h-furan-3-yl)-decahydro-1h-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate)

INCHI for NP0172053 ([(2r,3s,4s,5r,6r)-6-{[(2r,4ar,6ar,8s,10ar,10bs)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5h-furan-3-yl)-decahydro-1h-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate)

Structure for NP0172053 ([(2r,3s,4s,5r,6r)-6-{[(2r,4ar,6ar,8s,10ar,10bs)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5h-furan-3-yl)-decahydro-1h-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate)

3D Structure for NP0172053 ([(2r,3s,4s,5r,6r)-6-{[(2r,4ar,6ar,8s,10ar,10bs)-4-hydroxy-7,7,10a-trimethyl-2-(2-oxo-5h-furan-3-yl)-decahydro-1h-naphtho[2,1-c]pyran-8-yl]oxy}-3,4-dihydroxy-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate)