NP-MRD: Showing NP-Card for 4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate (NP0215594)

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Record Information

Version

2.0

Created at

2022-09-05 15:15:49 UTC

Updated at

2022-09-05 15:15:49 UTC

NP-MRD ID

NP0215594

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate

Description

4-({4-[3,4-Bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl acetate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate is found in Senegalia caffra. 4-({4-[3,4-Bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518362D          

 81 89  0  0  0  0            999 V2000
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M  END

     RDKit          3D

145153  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171518362D          

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   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0215594

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1OC2=C(OC)C(OC)=CC=C2C(OC2C(OC3=C(OC)C(OC)=CC=C3C2C2=CC3=C(OC(C(OC(C)=O)C3OC(C)=O)C3=CC=C(OC)C(OC)=C3)C(OC)=C2OC)C2=CC=C(OC)C=C2)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C61H64O20/c1-30(62)75-55-41-29-40(50(71-10)59(74-13)54(41)80-49(61(55)77-32(3)64)35-18-25-42(67-6)45(28-35)70-9)46-38-23-26-43(68-7)56(72-11)51(38)78-47(33-14-19-36(65-4)20-15-33)58(46)81-53-39-24-27-44(69-8)57(73-12)52(39)79-48(60(53)76-31(2)63)34-16-21-37(66-5)22-17-34/h14-29,46-49,53,55,58,60-61H,1-13H3

> <INCHI_KEY>
ZVRWPPJTGORCSL-UHFFFAOYSA-N

> <FORMULA>
C61H64O20

> <MOLECULAR_WEIGHT>
1117.163

> <EXACT_MASS>
1116.399094461

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
116.38848693239989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl acetate

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
7.624010741666666

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8254901120972167

> <JCHEM_POLAR_SURFACE_AREA>
208.11999999999995

> <JCHEM_REFRACTIVITY>
287.72829999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
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HETATM    3  C   UNK     0      -9.719  -2.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.735  -1.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.217  -2.006   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.683  -3.451   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.668  -4.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.186  -4.375   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.166  -3.711   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.299   2.479   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.171   0.909   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.370  -0.601   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -3.832  -2.941   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -6.037  -0.601   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -4.704   0.169   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   77                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20   22   77                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25   69                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   26   36                                                  
CONECT   36   35   23   37                                                  
CONECT   37   36   38   56                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   52                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51   59                                                  
CONECT   51   50   52                                                       
CONECT   52   51   39   53                                                  
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   37   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   50   60   68                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63                                                            
CONECT   65   62   66   68                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   65   59                                                       
CONECT   69   24   70   76                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   75                                                  
CONECT   73   72   74                                                       
CONECT   74   73                                                            
CONECT   75   72   76                                                       
CONECT   76   75   69                                                       
CONECT   77   21    9   78                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  178    0
END

View in JSmol

Synonyms

Value	Source
4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl acetic acid	Generator

Chemical Formula

C₆₁H₆₄O₂₀

Average Mass

1117.1630 Da

Monoisotopic Mass

1116.39909 Da

IUPAC Name

4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1OC2=C(OC)C(OC)=CC=C2C(OC2C(OC3=C(OC)C(OC)=CC=C3C2C2=CC3=C(OC(C(OC(C)=O)C3OC(C)=O)C3=CC=C(OC)C(OC)=C3)C(OC)=C2OC)C2=CC=C(OC)C=C2)C1OC(C)=O

InChI Identifier

InChI=1S/C61H64O20/c1-30(62)75-55-41-29-40(50(71-10)59(74-13)54(41)80-49(61(55)77-32(3)64)35-18-25-42(67-6)45(28-35)70-9)46-38-23-26-43(68-7)56(72-11)51(38)78-47(33-14-19-36(65-4)20-15-33)58(46)81-53-39-24-27-44(69-8)57(73-12)52(39)79-48(60(53)76-31(2)63)34-16-21-37(66-5)22-17-34/h14-29,46-49,53,55,58,60-61H,1-13H3

InChI Key

ZVRWPPJTGORCSL-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
Acacia caffra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
Bi- and polyflavonoid skeleton
3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Leucoanthocyanidin-skeleton
Flavan-3-ol
Flavan
Chromane
Benzopyran
O-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Tricarboxylic acid or derivatives
Methoxybenzene
Phenol ether
Anisole
Phenoxy compound
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	6.64	ALOGPS
logP	7.62	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	208.12 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	287.73 m³·mol⁻¹	ChemAxon
Polarizability	116.39 Å³	ChemAxon
Number of Rings	9	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate (NP0215594)

MOL for NP0215594 (4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D MOL for NP0215594 (4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D SDF for NP0215594 (4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D-SDF for NP0215594 (4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

PDB for NP0215594 (4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D PDB for NP0215594 (4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

SMILES for NP0215594 (4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

INCHI for NP0215594 (4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

Structure for NP0215594 (4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D Structure for NP0215594 (4-({4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)