NP-MRD: Showing NP-Card for 6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3(8),4,6,17,19-hexaen-14-yl acetate (NP0216064)

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Record Information

Version

2.0

Created at

2022-09-05 15:53:29 UTC

Updated at

2022-09-05 15:53:29 UTC

NP-MRD ID

NP0216064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3(8),4,6,17,19-hexaen-14-yl acetate

Description

6,7,18,19-Tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]Henicosa-1(20),3(8),4,6,17(21),18-hexaen-14-yl acetate belongs to the class of organic compounds known as leucoanthocyanidins. These are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions. 6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3(8),4,6,17,19-hexaen-14-yl acetate is found in Senegalia caffra. 6,7,18,19-Tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]Henicosa-1(20),3(8),4,6,17(21),18-hexaen-14-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161523082D          

 49 55  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004161523082D          

 49 55  0  0  0  0            999 V2000
   -2.1773   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -4.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -4.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -2.2380    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 11 29  1  0  0  0  0
 19 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 20 41  1  0  0  0  0
 32 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
 42 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1OC2=C(OC)C(OC)=CC3=C2C(OC2C(OC4=C(OC)C(OC)=CC=C4C32)C2=CC=C(OC)C=C2)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H38O11/c1-19(39)46-38-31(21-10-14-23(41-3)15-11-21)48-36-29-25(18-27(43-5)34(36)45-7)28-24-16-17-26(42-4)33(44-6)32(24)47-30(35(28)49-37(29)38)20-8-12-22(40-2)13-9-20/h8-18,28,30-31,35,37-38H,1-7H3

> <INCHI_KEY>
BBHOFHRZCBGYTB-UHFFFAOYSA-N

> <FORMULA>
C38H38O11

> <MOLECULAR_WEIGHT>
670.711

> <EXACT_MASS>
670.241412044

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
70.59619325206809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3,5,7,17,19-hexaen-14-yl acetate

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.282072828666668

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.841600007068696

> <JCHEM_POLAR_SURFACE_AREA>
109.37000000000003

> <JCHEM_REFRACTIVITY>
176.2888999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3,5,7,17,19-hexaen-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.064  -2.140   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.560  -0.685   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.048  -0.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.544   1.061   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.032   1.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.977   0.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.472  -1.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.040  -1.558   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.489   0.479   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.993   1.934   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.505   2.225   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.009   3.680   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   4.844   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.505   6.300   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.521   3.971   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.026   5.427   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.538   5.718   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.530   2.807   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.026   1.352   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.034   0.188   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.530  -1.267   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.017  -1.558   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.009  -0.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.497  -0.685   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.993  -2.140   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -3.304   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.513  -3.013   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.497  -4.760   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.513   1.061   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.538  -2.431   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.050  -2.140   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.554  -0.685   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.066  -0.394   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.075  -1.558   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.587  -1.267   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.570   1.061   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.083   1.352   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.587   2.807   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.562   2.225   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.050   1.934   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.546   0.479   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.034  -3.887   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.042  -5.051   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.538  -6.506   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.026  -6.797   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.521  -8.252   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.009  -8.543   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.017  -5.633   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.521  -4.178   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   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
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   29                                                  
CONECT   20   19   21   41                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23    9   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   11   19                                                  
CONECT   30   21   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   20   32                                                  
CONECT   42   30   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49                                                       
CONECT   49   48   42                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
6,7,18,19-Tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0,.0,.0,]henicosa-1(20),3(8),4,6,17(21),18-hexaen-14-yl acetic acid	Generator
6,7,18,19-Tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(20),3(8),4,6,17(21),18-hexaen-14-yl acetic acid	Generator

Chemical Formula

C₃₈H₃₈O₁₁

Average Mass

670.7110 Da

Monoisotopic Mass

670.24141 Da

IUPAC Name

6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3,5,7,17,19-hexaen-14-yl acetate

Traditional Name

6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3,5,7,17,19-hexaen-14-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1OC2=C(OC)C(OC)=CC3=C2C(OC2C(OC4=C(OC)C(OC)=CC=C4C32)C2=CC=C(OC)C=C2)C1OC(C)=O

InChI Identifier

InChI=1S/C38H38O11/c1-19(39)46-38-31(21-10-14-23(41-3)15-11-21)48-36-29-25(18-27(43-5)34(36)45-7)28-24-16-17-26(42-4)33(44-6)32(24)47-30(35(28)49-37(29)38)20-8-12-22(40-2)13-9-20/h8-18,28,30-31,35,37-38H,1-7H3

InChI Key

BBHOFHRZCBGYTB-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 leucoanthocyanidins. These are flavonoids consisting of a flavan (3,4-dihydro-2-phenyl-2H-1-benzopyran) moiety that carries two hydroxy groups at the C3- and C4-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Leucoanthocyanidins

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Leucoanthocyanidin-skeleton
Flavan-3-ol
Chromane
Benzopyran
Isochromane
1-benzopyran
2-benzopyran
Phenol ether
Methoxybenzene
Anisole
Phenoxy compound
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	5.22	ALOGPS
logP	5.28	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	176.29 m³·mol⁻¹	ChemAxon
Polarizability	70.6 Å³	ChemAxon
Number of Rings	7	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

73817995

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3(8),4,6,17,19-hexaen-14-yl acetate (NP0216064)

MOL for NP0216064 (6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3(8),4,6,17,19-hexaen-14-yl acetate)

3D MOL for NP0216064 (6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3(8),4,6,17,19-hexaen-14-yl acetate)

3D SDF for NP0216064 (6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3(8),4,6,17,19-hexaen-14-yl acetate)

3D-SDF for NP0216064 (6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3(8),4,6,17,19-hexaen-14-yl acetate)

PDB for NP0216064 (6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3(8),4,6,17,19-hexaen-14-yl acetate)

3D PDB for NP0216064 (6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3(8),4,6,17,19-hexaen-14-yl acetate)

SMILES for NP0216064 (6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3(8),4,6,17,19-hexaen-14-yl acetate)

INCHI for NP0216064 (6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3(8),4,6,17,19-hexaen-14-yl acetate)

Structure for NP0216064 (6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3(8),4,6,17,19-hexaen-14-yl acetate)

3D Structure for NP0216064 (6,7,18,19-tetramethoxy-10,15-bis(4-methoxyphenyl)-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁷,²¹]henicosa-1(21),3(8),4,6,17,19-hexaen-14-yl acetate)