NP-MRD: Showing NP-Card for (1s,4as,6s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)oxan-2-yl]oxy}-6-hydroxy-7-methylidene-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0288885)

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Record Information

Version

2.0

Created at

2022-09-09 18:48:28 UTC

Updated at

2022-09-09 18:48:28 UTC

NP-MRD ID

NP0288885

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

CHEMBL510260 belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. (1s,4as,6s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)oxan-2-yl]oxy}-6-hydroxy-7-methylidene-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid is found in Vitex altissima. Based on a literature review very few articles have been published on CHEMBL510260.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220482D          

 47 51  0  0  1  0            999 V2000
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  6 47  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092220482D          

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    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    2.6378   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -4.8229    0.0000 C   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  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
  7 11  2  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
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
 13 47  1  0  0  0  0
 47  2  1  6  0  0  0
  6 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1C[C@H]2[C@H]([C@H](O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]3OC(=O)C3=CC=C(O)C=C3)OC=C2C(O)=O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H32O15/c1-14-21(35)11-18-19(29(40)41)12-44-31(25(14)18)47-32-28(46-30(42)16-4-6-17(33)7-5-16)27(39)26(38)23(45-32)13-43-24(37)9-3-15-2-8-20(34)22(36)10-15/h2-10,12,18,21,23,25-28,31-36,38-39H,1,11,13H2,(H,40,41)/b9-3+/t18-,21+,23-,25-,26-,27+,28-,31+,32+/m1/s1

> <INCHI_KEY>
HCERMAQLPHPTQE-PTWHRHFTSA-N

> <FORMULA>
C32H32O15

> <MOLECULAR_WEIGHT>
656.593

> <EXACT_MASS>
656.17412033

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
63.399771233679736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.132429667000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.414334141571198

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.184218094559664

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9757981017242754

> <JCHEM_POLAR_SURFACE_AREA>
238.96999999999994

> <JCHEM_REFRACTIVITY>
157.73819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.590   2.547   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.258   2.547   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.591  -4.383   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.592  -5.153   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.926  -4.383   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.926  -2.843   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.260  -5.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.593  -4.383   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.927  -5.153   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.261  -4.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.594  -5.153   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.594  -6.693   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.928  -7.463   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.261  -7.463   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.261  -9.003   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.927  -6.693   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.259  -7.463   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.591  -9.003   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.924  -7.463   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.924  -9.003   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.258  -9.773   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.590  -9.773   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.590 -11.313   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.257 -12.083   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.923 -11.313   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.411 -12.083   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.923  -9.773   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.257  -9.003   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   47                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24                                                       
CONECT   32   17   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   15   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   40                                                       
CONECT   47   13    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₂O₁₅

Average Mass

656.5930 Da

Monoisotopic Mass

656.17412 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1C[C@H]2[C@H]([C@H](O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]3OC(=O)C3=CC=C(O)C=C3)OC=C2C(O)=O)C1=C

InChI Identifier

InChI=1S/C32H32O15/c1-14-21(35)11-18-19(29(40)41)12-44-31(25(14)18)47-32-28(46-30(42)16-4-6-17(33)7-5-16)27(39)26(38)23(45-32)13-43-24(37)9-3-15-2-8-20(34)22(36)10-15/h2-10,12,18,21,23,25-28,31-36,38-39H,1,11,13H2,(H,40,41)/b9-3+/t18-,21+,23-,25-,26-,27+,28-,31+,32+/m1/s1

InChI Key

HCERMAQLPHPTQE-PTWHRHFTSA-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
Vitex altissima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid ester
Coumaric acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Benzoate ester
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Catechol
Styrene
Benzoyl
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Oxane
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Vinylogous ester
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	2.13	ChemAxon
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238.97 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	157.74 m³·mol⁻¹	ChemAxon
Polarizability	63.4 Å³	ChemAxon
Number of Rings	5	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

9961806

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11787128

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,6s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)oxan-2-yl]oxy}-6-hydroxy-7-methylidene-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0288885)

MOL for NP0288885 ((1s,4as,6s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)oxan-2-yl]oxy}-6-hydroxy-7-methylidene-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D MOL for NP0288885 ((1s,4as,6s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)oxan-2-yl]oxy}-6-hydroxy-7-methylidene-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D SDF for NP0288885 ((1s,4as,6s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)oxan-2-yl]oxy}-6-hydroxy-7-methylidene-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D-SDF for NP0288885 ((1s,4as,6s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)oxan-2-yl]oxy}-6-hydroxy-7-methylidene-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

PDB for NP0288885 ((1s,4as,6s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)oxan-2-yl]oxy}-6-hydroxy-7-methylidene-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D PDB for NP0288885 ((1s,4as,6s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)oxan-2-yl]oxy}-6-hydroxy-7-methylidene-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

SMILES for NP0288885 ((1s,4as,6s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)oxan-2-yl]oxy}-6-hydroxy-7-methylidene-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

INCHI for NP0288885 ((1s,4as,6s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)oxan-2-yl]oxy}-6-hydroxy-7-methylidene-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

Structure for NP0288885 ((1s,4as,6s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)oxan-2-yl]oxy}-6-hydroxy-7-methylidene-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D Structure for NP0288885 ((1s,4as,6s,7as)-1-{[(2s,3r,4s,5s,6r)-6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)oxan-2-yl]oxy}-6-hydroxy-7-methylidene-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)