NP-MRD: Showing NP-Card for (6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0141543)

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Record Information

Version

2.0

Created at

2022-09-01 19:53:19 UTC

Updated at

2022-09-01 19:53:19 UTC

NP-MRD ID

NP0141543

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

(6-{[6-({6-[2-(3,4-Dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. (6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Veronica turrilliana. Clerodanes arise from labdanes by two methyl migrations (6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511252D          

 68 73  0  0  0  0            999 V2000
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   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315   -7.4250    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
  6  5  1  4  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
 11 12  1  0  0  0  0
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 20 55  1  0  0  0  0
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 16 57  1  0  0  0  0
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 14 59  1  0  0  0  0
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  5 65  2  0  0  0  0
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  3 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END

     RDKit          3D

122127  0  0  0  0  0  0  0  0999 V2000
   15.1073   -0.1349   -2.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9187    0.0230   -0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6383   -0.1471   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5833   -0.4590   -1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2492   -0.9693   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005   -1.1844   -1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251511252D          

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M  END
> <DATABASE_ID>
NP0141543

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OC3C(C)OC(OCC4OC(OCCC5=CC=C(O)C(O)=C5)C(O)C(O)C4OC(=O)C=CC4=CC=C(O)C(O)=C4)C(O)C3O)C(O)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H54O23/c1-20-41(68-45-38(57)35(54)34(53)30(65-45)18-62-32(51)11-6-22-5-10-26(48)29(17-22)60-2)36(55)39(58)44(64-20)63-19-31-42(67-33(52)12-7-21-3-8-24(46)27(49)15-21)37(56)40(59)43(66-31)61-14-13-23-4-9-25(47)28(50)16-23/h3-12,15-17,20,30-31,34-50,53-59H,13-14,18-19H2,1-2H3

> <INCHI_KEY>
KVZKMHXQBWVUCH-UHFFFAOYSA-N

> <FORMULA>
C45H54O23

> <MOLECULAR_WEIGHT>
962.904

> <EXACT_MASS>
962.305587999

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
94.97712460139236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.6212438453333315

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.496291381537702

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.953650868940242

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9474981137495293

> <JCHEM_POLAR_SURFACE_AREA>
359.9700000000001

> <JCHEM_REFRACTIVITY>
228.82820000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
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HETATM    3  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -13.337 -18.480   0.000  0.00  0.00           O+0
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HETATM   11  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
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HETATM   16  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.335 -26.180   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668 -28.490   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.337 -27.720   0.000  0.00  0.00           C+0
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HETATM   39  C   UNK     0      -2.667 -27.720   0.000  0.00  0.00           C+0
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HETATM   41  C   UNK     0      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.000 -26.180   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.000 -27.720   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.002 -23.100   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.002 -26.180   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -10.669 -13.860   0.000  0.00  0.00           O+0
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HETATM   66  C   UNK     0     -20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -21.339 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   67                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   65                                                  
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   63                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   59                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   57                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   55                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   25   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   23   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   47                                                       
CONECT   55   20   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   16   58                                                  
CONECT   58   57                                                            
CONECT   59   14   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   12   64                                                  
CONECT   64   63                                                            
CONECT   65    5   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66    3   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  146    0
END

View in JSmol

Synonyms

Value	Source
(6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₅H₅₄O₂₃

Average Mass

962.9040 Da

Monoisotopic Mass

962.30559 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OC3C(C)OC(OCC4OC(OCCC5=CC=C(O)C(O)=C5)C(O)C(O)C4OC(=O)C=CC4=CC=C(O)C(O)=C4)C(O)C3O)C(O)C(O)C2O)=CC=C1O

InChI Identifier

InChI=1S/C45H54O23/c1-20-41(68-45-38(57)35(54)34(53)30(65-45)18-62-32(51)11-6-22-5-10-26(48)29(17-22)60-2)36(55)39(58)44(64-20)63-19-31-42(67-33(52)12-7-21-3-8-24(46)27(49)15-21)37(56)40(59)43(66-31)61-14-13-23-4-9-25(47)28(50)16-23/h3-12,15-17,20,30-31,34-50,53-59H,13-14,18-19H2,1-2H3

InChI Key

KVZKMHXQBWVUCH-UHFFFAOYSA-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
Veronica turrilliana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Heteroaromatic compound
Furan
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen 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	2.12	ALOGPS
logP	1.62	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	359.97 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	228.83 m³·mol⁻¹	ChemAxon
Polarizability	94.98 Å³	ChemAxon
Number of Rings	6	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

73307031

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0141543)

MOL for NP0141543 ((6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0141543 ((6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0141543 ((6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0141543 ((6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0141543 ((6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0141543 ((6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0141543 ((6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0141543 ((6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0141543 ((6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0141543 ((6-{[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)