NP-MRD: Showing NP-Card for (1s,2r,4s,8ar)-1-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid (NP0229739)

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Record Information

Version

2.0

Created at

2022-09-06 09:55:43 UTC

Updated at

2022-09-06 09:55:44 UTC

NP-MRD ID

NP0229739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,8ar)-1-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid

Description

(1S,2R,4S,8aR)-1-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,6,7,8,8a-octahydronaphthalene-2-carboxylic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (1s,2r,4s,8ar)-1-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid is found in Tinospora cordifolia. Based on a literature review very few articles have been published on (1S,2R,4S,8aR)-1-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,6,7,8,8a-octahydronaphthalene-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211552D          

 39 42  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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  9 18  1  0  0  0  0
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  7 20  1  0  0  0  0
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 36  6  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062211552D          

 39 42  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3882   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -3.0572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4222   -3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -4.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -4.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -3.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  2  0  0  0  0
 26 36  1  0  0  0  0
 36  6  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2[C@H](C[C@](O)(C(O)=O)[C@@](C)(C[C@H](O)C3=COC=C3)[C@@H]2CCC1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O13/c1-25(8-15(28)12-6-7-37-11-12)14-5-3-4-13(22(32)36-2)18(14)16(9-26(25,35)24(33)34)38-23-21(31)20(30)19(29)17(10-27)39-23/h6-7,11,14-17,19-21,23,27-31,35H,3-5,8-10H2,1-2H3,(H,33,34)/t14-,15+,16+,17-,19-,20+,21-,23-,25+,26+/m1/s1

> <INCHI_KEY>
QZKZABIXVBXRMH-JJLWTSBWSA-N

> <FORMULA>
C26H36O13

> <MOLECULAR_WEIGHT>
556.561

> <EXACT_MASS>
556.215591219

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.34288665450396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,8aR)-1-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,6,7,8,8a-octahydronaphthalene-2-carboxylic acid

> <JCHEM_LOGP>
-1.0041159673333326

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.177888747166861

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.964491501546179

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8883144620760977

> <JCHEM_POLAR_SURFACE_AREA>
216.57999999999998

> <JCHEM_REFRACTIVITY>
129.59599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,8aR)-1-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.195  -3.757   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.185  -2.043   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.712  -0.595   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.175  -3.222   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.325  -4.260   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.345  -4.260   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.872  -5.707   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.388  -5.974   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.882  -6.887   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.254  -8.381   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.948  -9.197   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.768  -8.207   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.345  -6.779   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    7   21                                                       
CONECT   21   20   22   23   26                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28   36                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36   26    6   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    5                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,4S,8AR)-1-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,6,7,8,8a-octahydronaphthalene-2-carboxylate	Generator

Chemical Formula

C₂₆H₃₆O₁₃

Average Mass

556.5610 Da

Monoisotopic Mass

556.21559 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2[C@H](C[C@](O)(C(O)=O)[C@@](C)(C[C@H](O)C3=COC=C3)[C@@H]2CCC1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C26H36O13/c1-25(8-15(28)12-6-7-37-11-12)14-5-3-4-13(22(32)36-2)18(14)16(9-26(25,35)24(33)34)38-23-21(31)20(30)19(29)17(10-27)39-23/h6-7,11,14-17,19-21,23,27-31,35H,3-5,8-10H2,1-2H3,(H,33,34)/t14-,15+,16+,17-,19-,20+,21-,23-,25+,26+/m1/s1

InChI Key

QZKZABIXVBXRMH-JJLWTSBWSA-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
Tinospora cordifolia	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
Diterpenoid
Clerodane diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Alpha-hydroxy acid
Oxane
Dicarboxylic acid or derivatives
Monosaccharide
Hydroxy acid
Enoate ester
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Furan
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Carboxylic acid
Oxacycle
Acetal
Organooxygen compound
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	ChemAxon
pKa (Strongest Acidic)	3.96	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	216.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	129.6 m³·mol⁻¹	ChemAxon
Polarizability	55.34 Å³	ChemAxon
Number of Rings	4	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

162847298

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,8ar)-1-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid (NP0229739)

MOL for NP0229739 ((1s,2r,4s,8ar)-1-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

3D MOL for NP0229739 ((1s,2r,4s,8ar)-1-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

3D SDF for NP0229739 ((1s,2r,4s,8ar)-1-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

3D-SDF for NP0229739 ((1s,2r,4s,8ar)-1-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

PDB for NP0229739 ((1s,2r,4s,8ar)-1-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

3D PDB for NP0229739 ((1s,2r,4s,8ar)-1-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

SMILES for NP0229739 ((1s,2r,4s,8ar)-1-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

INCHI for NP0229739 ((1s,2r,4s,8ar)-1-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

Structure for NP0229739 ((1s,2r,4s,8ar)-1-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

3D Structure for NP0229739 ((1s,2r,4s,8ar)-1-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-2-hydroxy-5-(methoxycarbonyl)-1-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)