NP-MRD: Showing NP-Card for 4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde (NP0221701)

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Record Information

Version

2.0

Created at

2022-09-05 23:20:54 UTC

Updated at

2022-09-05 23:20:54 UTC

NP-MRD ID

NP0221701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde

Description

Jhelumine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. 4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde is found in Berberis lycium. Based on a literature review very few articles have been published on Jhelumine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201202D          

 45 50  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  2  0  0  0  0
 26 41  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END


  Mrv1652309062201202D          

 45 50  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  2  0  0  0  0
 26 41  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(CN(C)CC2)C(OC2=CC3=C(CCN(C)[C@H]3CC3=CC=C(OC4=CC(C=O)=CC=C4O)C=C3)C=C2OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N2O7/c1-37-13-11-25-18-34(43-4)35(41)36(28(25)20-37)45-33-19-27-24(17-32(33)42-3)12-14-38(2)29(27)15-22-5-8-26(9-6-22)44-31-16-23(21-39)7-10-30(31)40/h5-10,16-19,21,29,40-41H,11-15,20H2,1-4H3/t29-/m0/s1

> <INCHI_KEY>
WDODEBGCNMGJJN-LJAQVGFWSA-N

> <FORMULA>
C36H38N2O7

> <MOLECULAR_WEIGHT>
610.707

> <EXACT_MASS>
610.267901572

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.90649034785463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-(4-{[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzaldehyde

> <JCHEM_LOGP>
4.3578763023123335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.263236677002038

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.149146252892765

> <JCHEM_PKA_STRONGEST_BASIC>
8.169015752943691

> <JCHEM_POLAR_SURFACE_AREA>
100.93

> <JCHEM_REFRACTIVITY>
174.7541999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-(4-{[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -6.668   2.310   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335   4.620   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   45                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24    6   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   41                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   31   39                                                  
CONECT   39   38                                                            
CONECT   40   29   41                                                       
CONECT   41   40   26                                                       
CONECT   42   24   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44    5                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₈N₂O₇

Average Mass

610.7070 Da

Monoisotopic Mass

610.26790 Da

IUPAC Name

4-hydroxy-3-(4-{[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzaldehyde

Traditional Name

4-hydroxy-3-(4-{[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(CN(C)CC2)C(OC2=CC3=C(CCN(C)[C@H]3CC3=CC=C(OC4=CC(C=O)=CC=C4O)C=C3)C=C2OC)=C1O

InChI Identifier

InChI=1S/C36H38N2O7/c1-37-13-11-25-18-34(43-4)35(41)36(28(25)20-37)45-33-19-27-24(17-32(33)42-3)12-14-38(2)29(27)15-22-5-8-26(9-6-22)44-31-16-23(21-39)7-10-30(31)40/h5-10,16-19,21,29,40-41H,11-15,20H2,1-4H3/t29-/m0/s1

InChI Key

WDODEBGCNMGJJN-LJAQVGFWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Berberis lycium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Diphenylether
Diaryl ether
Tetrahydroisoquinoline
Hydroxybenzaldehyde
Phenol ether
Phenoxy compound
Anisole
Benzoyl
Benzaldehyde
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Aryl-aldehyde
Benzenoid
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Organonitrogen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organooxygen compound
Organic nitrogen 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	4.36	ChemAxon
pKa (Strongest Acidic)	6.15	ChemAxon
pKa (Strongest Basic)	8.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.93 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	174.75 m³·mol⁻¹	ChemAxon
Polarizability	65.91 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

102148948

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde (NP0221701)

MOL for NP0221701 (4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde)

3D MOL for NP0221701 (4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde)

3D SDF for NP0221701 (4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde)

3D-SDF for NP0221701 (4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde)

PDB for NP0221701 (4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde)

3D PDB for NP0221701 (4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde)

SMILES for NP0221701 (4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde)

INCHI for NP0221701 (4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde)

Structure for NP0221701 (4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde)

3D Structure for NP0221701 (4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde)