NP-MRD: Showing NP-Card for methyl (1s,2r,3s,4s,7s)-3-(3,4-dihydroxyphenyl)-6-[(1e)-3-{[(2s)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (NP0267616)

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Record Information

Version

2.0

Created at

2022-09-08 12:27:17 UTC

Updated at

2022-09-08 12:27:17 UTC

NP-MRD ID

NP0267616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,2r,3s,4s,7s)-3-(3,4-dihydroxyphenyl)-6-[(1e)-3-{[(2s)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

Description

Methyl (1S,2R,3S,4S,7S)-3-(3,4-dihydroxyphenyl)-6-[(1E)-3-{[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]Oct-5-ene-2-carboxylate belongs to the class of organic compounds known as cyclohexylphenols. Cyclohexylphenols are compounds containing a cyclohexane lined to a phenol group. methyl (1s,2r,3s,4s,7s)-3-(3,4-dihydroxyphenyl)-6-[(1e)-3-{[(2s)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is found in Helicteres isora. Based on a literature review very few articles have been published on methyl (1S,2R,3S,4S,7S)-3-(3,4-dihydroxyphenyl)-6-[(1E)-3-{[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]Oct-5-ene-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082214272D          

 41 44  0  0  1  0            999 V2000
   -3.3959   -5.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -4.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -3.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -4.1199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2080   -4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -6.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026   -6.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -7.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -5.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -5.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -5.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -3.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -2.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0416    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1082    1.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    0.0492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2420   -0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2552   -0.2151    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  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
  5 15  1  1  0  0  0
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
M  END

     RDKit          3D

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    8.7123    1.8419    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4156   -0.7906    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 69  1  0
M  END


  Mrv1652309082214272D          

 41 44  0  0  1  0            999 V2000
   -3.3959   -5.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -4.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3532    0.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382    0.7049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0259    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    1.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115   -1.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -0.2151    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
  5 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 20  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=C[C@H]2[C@@H]([C@H]([C@@H]1[C@H](O)C2=O)C(=O)OC)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H28O12/c1-39-28(37)21(10-13-3-6-17(30)19(32)9-13)41-22(34)8-5-14-11-16-23(15-4-7-18(31)20(33)12-15)25(29(38)40-2)24(14)27(36)26(16)35/h3-9,11-12,16,21,23-25,27,30-33,36H,10H2,1-2H3/b8-5+/t16-,21-,23-,24+,25+,27-/m0/s1

> <INCHI_KEY>
IMSUUMDFLGOEIC-XCDYPEKCSA-N

> <FORMULA>
C29H28O12

> <MOLECULAR_WEIGHT>
568.531

> <EXACT_MASS>
568.158076342

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.682881704260446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2R,3S,4S,7S)-3-(3,4-dihydroxyphenyl)-6-[(1E)-3-{[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

> <JCHEM_LOGP>
2.3129159310000014

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.580755485205286

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.97917735149526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.656162005557187

> <JCHEM_POLAR_SURFACE_AREA>
197.11999999999995

> <JCHEM_REFRACTIVITY>
142.6547

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,3S,4S,7S)-3-(3,4-dihydroxyphenyl)-6-[(1E)-3-{[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.582  -5.821   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.772  -7.130   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.219  -7.082   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.068  -5.798   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.653  -6.987   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.639  -8.527   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.966  -9.309   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.952 -10.849   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.279 -11.631   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.619 -10.873   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.946 -11.656   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.633  -9.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.974  -8.576   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.306  -8.551   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.295  -6.187   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.809  -4.577   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.408  -4.386   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.801  -3.199   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.483  -1.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.021  -0.148   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.429   1.425   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.453   2.274   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.725   1.407   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.264   1.933   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.610  -0.129   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.906  -1.181   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.223  -0.798   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.555   0.207   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.506   0.525   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.447  -1.470   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.422   2.594   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.605   3.842   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.632   1.231   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.094   1.157   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.739   2.453   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.277   2.379   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.983   1.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.639   1.241   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.150  -0.285   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.975  -1.846   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.612  -0.212   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   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7                                                       
CONECT   15    5   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28   22   34                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,2R,3S,4S,7S)-3-(3,4-dihydroxyphenyl)-6-[(1E)-3-{[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylic acid	Generator

Chemical Formula

C₂₉H₂₈O₁₂

Average Mass

568.5310 Da

Monoisotopic Mass

568.15808 Da

IUPAC Name

methyl (1S,2R,3S,4S,7S)-3-(3,4-dihydroxyphenyl)-6-[(1E)-3-{[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

Traditional Name

methyl (1S,2R,3S,4S,7S)-3-(3,4-dihydroxyphenyl)-6-[(1E)-3-{[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=C[C@H]2[C@@H]([C@H]([C@@H]1[C@H](O)C2=O)C(=O)OC)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C29H28O12/c1-39-28(37)21(10-13-3-6-17(30)19(32)9-13)41-22(34)8-5-14-11-16-23(15-4-7-18(31)20(33)12-15)25(29(38)40-2)24(14)27(36)26(16)35/h3-9,11-12,16,21,23-25,27,30-33,36H,10H2,1-2H3/b8-5+/t16-,21-,23-,24+,25+,27-/m0/s1

InChI Key

IMSUUMDFLGOEIC-XCDYPEKCSA-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
Helicteres isora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexylphenols. Cyclohexylphenols are compounds containing a cyclohexane lined to a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cyclohexylphenols

Direct Parent

Cyclohexylphenols

Alternative Parents

Substituents

Cyclohexylphenol
Tricarboxylic acid or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Fatty acid ester
Phenol
Fatty acyl
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.31	ChemAxon
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	142.65 m³·mol⁻¹	ChemAxon
Polarizability	55.68 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

163194739

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1s,2r,3s,4s,7s)-3-(3,4-dihydroxyphenyl)-6-[(1e)-3-{[(2s)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (NP0267616)

MOL for NP0267616 (methyl (1s,2r,3s,4s,7s)-3-(3,4-dihydroxyphenyl)-6-[(1e)-3-{[(2s)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate)

3D MOL for NP0267616 (methyl (1s,2r,3s,4s,7s)-3-(3,4-dihydroxyphenyl)-6-[(1e)-3-{[(2s)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate)

3D SDF for NP0267616 (methyl (1s,2r,3s,4s,7s)-3-(3,4-dihydroxyphenyl)-6-[(1e)-3-{[(2s)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate)

3D-SDF for NP0267616 (methyl (1s,2r,3s,4s,7s)-3-(3,4-dihydroxyphenyl)-6-[(1e)-3-{[(2s)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate)

PDB for NP0267616 (methyl (1s,2r,3s,4s,7s)-3-(3,4-dihydroxyphenyl)-6-[(1e)-3-{[(2s)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate)

3D PDB for NP0267616 (methyl (1s,2r,3s,4s,7s)-3-(3,4-dihydroxyphenyl)-6-[(1e)-3-{[(2s)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate)

SMILES for NP0267616 (methyl (1s,2r,3s,4s,7s)-3-(3,4-dihydroxyphenyl)-6-[(1e)-3-{[(2s)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate)

INCHI for NP0267616 (methyl (1s,2r,3s,4s,7s)-3-(3,4-dihydroxyphenyl)-6-[(1e)-3-{[(2s)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate)

Structure for NP0267616 (methyl (1s,2r,3s,4s,7s)-3-(3,4-dihydroxyphenyl)-6-[(1e)-3-{[(2s)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate)

3D Structure for NP0267616 (methyl (1s,2r,3s,4s,7s)-3-(3,4-dihydroxyphenyl)-6-[(1e)-3-{[(2s)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}-3-oxoprop-1-en-1-yl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate)