NP-MRD: Showing NP-Card for (1s,4as,7r,7as)-7-hydroxy-7-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0320245)

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Record Information

Version

2.0

Created at

2022-09-11 21:47:26 UTC

Updated at

2022-09-11 21:47:26 UTC

NP-MRD ID

NP0320245

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4as,7r,7as)-7-hydroxy-7-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid

Description

1Alpha-(beta-D-Glucopyranosyloxy)-7beta-hydroxy-7-[(3-methoxy-4-hydroxy-trans-cinnamoyloxy)methyl]-1,4aalpha,7,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. (1s,4as,7r,7as)-7-hydroxy-7-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid is found in Paederia foetida. Based on a literature review very few articles have been published on 1alpha-(beta-D-Glucopyranosyloxy)-7beta-hydroxy-7-[(3-methoxy-4-hydroxy-trans-cinnamoyloxy)methyl]-1,4aalpha,7,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112223472D          

 40 43  0  0  1  0            999 V2000
   -3.8626    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481    1.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5770    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112223472D          

 40 43  0  0  1  0            999 V2000
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    4.0668   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1481   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770    1.1096    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  1  0  0  0
 23 36  1  0  0  0  0
 36 16  1  6  0  0  0
 12 36  1  0  0  0  0
  5 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@@]2(O)C=C[C@H]3[C@@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C3C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O14/c1-36-16-8-12(2-4-15(16)28)3-5-18(29)38-11-26(35)7-6-13-14(23(33)34)10-37-24(19(13)26)40-25-22(32)21(31)20(30)17(9-27)39-25/h2-8,10,13,17,19-22,24-25,27-28,30-32,35H,9,11H2,1H3,(H,33,34)/b5-3+/t13-,17-,19-,20-,21+,22-,24+,25+,26+/m1/s1

> <INCHI_KEY>
UKPFDLLNOGQHNP-LGIASYGQSA-N

> <FORMULA>
C26H30O14

> <MOLECULAR_WEIGHT>
566.512

> <EXACT_MASS>
566.163555646

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
55.236004010172394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,7R,7aS)-7-hydroxy-7-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_LOGP>
-0.719959893333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.865603980533388

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.096681461942613

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847602026636

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
133.02920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,7R,7aS)-7-hydroxy-7-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.210   4.381   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.876   3.611   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.876   2.071   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.543   1.301   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.543  -0.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.209  -1.009   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.209  -2.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.875  -3.319   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.875  -4.859   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.542  -2.549   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.792  -3.319   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.752  -3.956   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.258   2.547   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.590   2.547   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.591  -4.383   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.259  -2.843   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.259  -7.463   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.591  -9.003   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.924  -7.463   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.876  -1.009   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.210  -0.239   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.210   1.301   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.544   2.071   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   36                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   23   16   12                                                  
CONECT   37    5   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    3   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
1a-(b-D-Glucopyranosyloxy)-7b-hydroxy-7-[(3-methoxy-4-hydroxy-trans-cinnamoyloxy)methyl]-1,4aalpha,7,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylate	Generator
1a-(b-D-Glucopyranosyloxy)-7b-hydroxy-7-[(3-methoxy-4-hydroxy-trans-cinnamoyloxy)methyl]-1,4aalpha,7,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid	Generator
1alpha-(beta-D-Glucopyranosyloxy)-7beta-hydroxy-7-[(3-methoxy-4-hydroxy-trans-cinnamoyloxy)methyl]-1,4aalpha,7,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylate	Generator
1Α-(β-D-glucopyranosyloxy)-7β-hydroxy-7-[(3-methoxy-4-hydroxy-trans-cinnamoyloxy)methyl]-1,4aalpha,7,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylate	Generator
1Α-(β-D-glucopyranosyloxy)-7β-hydroxy-7-[(3-methoxy-4-hydroxy-trans-cinnamoyloxy)methyl]-1,4aalpha,7,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₂₆H₃₀O₁₄

Average Mass

566.5120 Da

Monoisotopic Mass

566.16356 Da

IUPAC Name

(1S,4aS,7R,7aS)-7-hydroxy-7-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@@]2(O)C=C[C@H]3[C@@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C3C(O)=O)=CC=C1O

InChI Identifier

InChI=1S/C26H30O14/c1-36-16-8-12(2-4-15(16)28)3-5-18(29)38-11-26(35)7-6-13-14(23(33)34)10-37-24(19(13)26)40-25-22(32)21(31)20(30)17(9-27)39-25/h2-8,10,13,17,19-22,24-25,27-28,30-32,35H,9,11H2,1H3,(H,33,34)/b5-3+/t13-,17-,19-,20-,21+,22-,24+,25+,26+/m1/s1

InChI Key

UKPFDLLNOGQHNP-LGIASYGQSA-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
Paederia foetida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Aromatic monoterpenoid
Methoxyphenol
Monoterpenoid
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Phenol
Oxane
Fatty acyl
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Vinylogous ester
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Carboxylic acid
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Primary 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	-0.72	ChemAxon
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.03 m³·mol⁻¹	ChemAxon
Polarizability	55.24 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

9378913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11203845

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4as,7r,7as)-7-hydroxy-7-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0320245)

MOL for NP0320245 ((1s,4as,7r,7as)-7-hydroxy-7-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D MOL for NP0320245 ((1s,4as,7r,7as)-7-hydroxy-7-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D SDF for NP0320245 ((1s,4as,7r,7as)-7-hydroxy-7-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D-SDF for NP0320245 ((1s,4as,7r,7as)-7-hydroxy-7-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

PDB for NP0320245 ((1s,4as,7r,7as)-7-hydroxy-7-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D PDB for NP0320245 ((1s,4as,7r,7as)-7-hydroxy-7-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

SMILES for NP0320245 ((1s,4as,7r,7as)-7-hydroxy-7-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

INCHI for NP0320245 ((1s,4as,7r,7as)-7-hydroxy-7-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

Structure for NP0320245 ((1s,4as,7r,7as)-7-hydroxy-7-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D Structure for NP0320245 ((1s,4as,7r,7as)-7-hydroxy-7-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)