NP-MRD: Showing NP-Card for (2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-({2-[(2r,5s,6s)-6-[(2e,4e,6s)-7-[(2r,3r)-3-[(2r,3r,4r)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid (NP0149768)

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Record Information

Version

2.0

Created at

2022-09-02 05:42:21 UTC

Updated at

2022-09-02 05:42:21 UTC

NP-MRD ID

NP0149768

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-({2-[(2r,5s,6s)-6-[(2e,4e,6s)-7-[(2r,3r)-3-[(2r,3r,4r)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid

Description

(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({2-[(2R,5S,6S)-6-[(2E,4E,6S)-6-{[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]methyl}hepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid 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 (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({2-[(2R,5S,6S)-6-[(2E,4E,6S)-6-{[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]methyl}hepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207422D          

 43 45  0  0  1  0            999 V2000
    2.8291  -11.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291  -10.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1146   -9.7033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
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  9  7  1  1  0  0  0
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 40 41  1  0  0  0  0
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 21 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022207422D          

 43 45  0  0  1  0            999 V2000
    2.8291  -11.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291  -10.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146  -10.5283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4002  -10.9408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6857  -10.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002  -11.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -9.7033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8291   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -9.2908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5752   -9.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -8.5764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5145   -7.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -7.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -7.9725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6314   -8.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -7.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -7.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -6.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729   -6.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   -7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461   -6.0889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9974   -5.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -4.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1219   -3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951   -3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170   -3.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -2.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197   -1.8184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3710   -1.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -0.3949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4956    0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    1.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661   -0.4668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1393    0.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   -1.2145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8366   -1.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415   -1.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8902   -2.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2925   -4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6411   -5.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679   -6.1608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5166   -6.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  3  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  6  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0149768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]([C@@H](C)O)[C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)\C=C\C=C(/C)[C@H]1O[C@@H](CC(=O)O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C(O)=O)CC[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O12/c1-15(14-31(6)28(43-31)18(4)26(39-7)19(5)32)9-8-10-16(2)25-17(3)11-12-20(40-25)13-21(33)41-30-24(36)22(34)23(35)27(42-30)29(37)38/h8-10,15,17-20,22-28,30,32,34-36H,11-14H2,1-7H3,(H,37,38)/b9-8+,16-10+/t15-,17+,18-,19-,20-,22-,23+,24+,25-,26-,27-,28-,30+,31-/m1/s1

> <INCHI_KEY>
AYMYUCNZABRFKF-IWTJOWAOSA-N

> <FORMULA>
C31H50O12

> <MOLECULAR_WEIGHT>
614.729

> <EXACT_MASS>
614.33022705

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
64.60992391277904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.0048248363333343

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210432290822808

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1733018663463266

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0199429579273005

> <JCHEM_POLAR_SURFACE_AREA>
184.73999999999998

> <JCHEM_REFRACTIVITY>
154.63260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid

> <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       5.281 -21.963   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.281 -20.423   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.947 -19.653   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.614 -20.423   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.280 -19.653   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.614 -21.963   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.947 -18.113   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.281 -17.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.614 -17.343   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.074 -17.343   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.844 -16.009   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.960 -14.748   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.727 -14.748   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.261 -14.882   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.912 -16.278   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.144 -13.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.679 -13.755   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.562 -12.493   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.096 -12.627   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.747 -14.023   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.979 -11.366   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.328  -9.970   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.212  -8.709   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.561  -7.313   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.444  -6.051   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.978  -6.186   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.793  -4.656   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.677  -3.394   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.026  -1.999   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.909  -0.737   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.258   0.659   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.142   1.920   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.724   0.793   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.443  -0.871   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.327   0.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.094  -2.267   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.628  -2.401   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.211  -3.528   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.862  -4.924   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.746  -8.843   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.397 -10.239   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.513 -11.500   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.164 -12.896   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   42                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   40                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   28   39                                                  
CONECT   39   38                                                            
CONECT   40   23   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   21   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,4R,5S,6R)-3,4,5-Trihydroxy-6-({2-[(2R,5S,6S)-6-[(2E,4E,6S)-6-{[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]methyl}hepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₃₁H₅₀O₁₂

Average Mass

614.7290 Da

Monoisotopic Mass

614.33023 Da

IUPAC Name

(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-({2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]([C@@H](C)O)[C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)\C=C\C=C(/C)[C@H]1O[C@@H](CC(=O)O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C(O)=O)CC[C@@H]1C

InChI Identifier

InChI=1S/C31H50O12/c1-15(14-31(6)28(43-31)18(4)26(39-7)19(5)32)9-8-10-16(2)25-17(3)11-12-20(40-25)13-21(33)41-30-24(36)22(34)23(35)27(42-30)29(37)38/h8-10,15,17-20,22-28,30,32,34-36H,11-14H2,1-7H3,(H,37,38)/b9-8+,16-10+/t15-,17+,18-,19-,20-,22-,23+,24+,25-,26-,27-,28-,30+,31-/m1/s1

InChI Key

AYMYUCNZABRFKF-IWTJOWAOSA-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
Diterpenoid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.6	ALOGPS
logP	2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.74 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	154.63 m³·mol⁻¹	ChemAxon
Polarizability	64.61 Å³	ChemAxon
Number of Rings	3	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

162951296

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,4r,5s,6r)-3,4,5-trihydroxy-6-({2-[(2r,5s,6s)-6-[(2e,4e,6s)-7-[(2r,3r)-3-[(2r,3r,4r)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid (NP0149768)

MOL for NP0149768 ((2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-({2-[(2r,5s,6s)-6-[(2e,4e,6s)-7-[(2r,3r)-3-[(2r,3r,4r)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid)

3D MOL for NP0149768 ((2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-({2-[(2r,5s,6s)-6-[(2e,4e,6s)-7-[(2r,3r)-3-[(2r,3r,4r)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid)

3D SDF for NP0149768 ((2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-({2-[(2r,5s,6s)-6-[(2e,4e,6s)-7-[(2r,3r)-3-[(2r,3r,4r)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid)

3D-SDF for NP0149768 ((2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-({2-[(2r,5s,6s)-6-[(2e,4e,6s)-7-[(2r,3r)-3-[(2r,3r,4r)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid)

PDB for NP0149768 ((2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-({2-[(2r,5s,6s)-6-[(2e,4e,6s)-7-[(2r,3r)-3-[(2r,3r,4r)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid)

3D PDB for NP0149768 ((2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-({2-[(2r,5s,6s)-6-[(2e,4e,6s)-7-[(2r,3r)-3-[(2r,3r,4r)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid)

SMILES for NP0149768 ((2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-({2-[(2r,5s,6s)-6-[(2e,4e,6s)-7-[(2r,3r)-3-[(2r,3r,4r)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid)

INCHI for NP0149768 ((2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-({2-[(2r,5s,6s)-6-[(2e,4e,6s)-7-[(2r,3r)-3-[(2r,3r,4r)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid)

Structure for NP0149768 ((2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-({2-[(2r,5s,6s)-6-[(2e,4e,6s)-7-[(2r,3r)-3-[(2r,3r,4r)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid)

3D Structure for NP0149768 ((2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-({2-[(2r,5s,6s)-6-[(2e,4e,6s)-7-[(2r,3r)-3-[(2r,3r,4r)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl}oxy)oxane-2-carboxylic acid)