NP-MRD: Showing NP-Card for Isopythaline (NP0069319)

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Record Information

Version

2.0

Created at

2022-04-28 14:40:58 UTC

Updated at

2022-04-28 14:40:59 UTC

NP-MRD ID

NP0069319

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isopythaline

Description

(1S)-1-{[3,4-dimethoxy-5-(4-{[(6R)-4-methoxy-7-methyl-2H,6H,7H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Isopythaline is found in Isopyrum thalicroides and Isopyrum thalictroides. Based on a literature review very few articles have been published on (1S)-1-{[3,4-dimethoxy-5-(4-{[(6R)-4-methoxy-7-methyl-2H,6H,7H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216402D          

 50 56  0  0  1  0            999 V2000
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    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
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0446  -10.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7091  -11.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886  -11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 20 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 45  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  1 50  1  0  0  0  0
M  END

     RDKit          3D

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 20 68  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 14 62  1  0
 12 60  1  0
 12 61  1  0
 11 59  1  6
 48 90  1  0
 48 91  1  0
 48 92  1  0
 49 93  1  0
 49 94  1  0
 50 95  1  0
 50 96  1  0
  7 55  1  0
 10 56  1  0
 10 57  1  0
 10 58  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  4 54  1  0
 46 89  1  0
 45 88  1  0
 44 87  1  0
 42 85  1  0
 42 86  1  0
M  END


  Mrv1652304282216402D          

 50 56  0  0  1  0            999 V2000
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    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
    7.8592   -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
    7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0446  -10.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7091  -11.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886  -11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 20 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 45  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  1 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069319

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(CCN(C)[C@@H]2CC2=CC=C(OC3=C(OC)C(OC)=CC(C[C@@H]4N(C)CCC5=C4C=C(OC)C(OC)=C5)=C3)C=C2)C2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C40H46N2O8/c1-41-14-12-26-20-33(43-3)34(44-4)21-29(26)31(41)17-25-18-35(45-5)39(47-7)37(19-25)50-27-10-8-24(9-11-27)16-32-30-22-36(46-6)40-38(48-23-49-40)28(30)13-15-42(32)2/h8-11,18-22,31-32H,12-17,23H2,1-7H3/t31-,32+/m0/s1

> <INCHI_KEY>
YJLUBKAIDVYKEO-AJQTZOPKSA-N

> <FORMULA>
C40H46N2O8

> <MOLECULAR_WEIGHT>
682.814

> <EXACT_MASS>
682.325416449

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
76.03950363506232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-{[3,4-dimethoxy-5-(4-{[(6R)-4-methoxy-7-methyl-2H,6H,7H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
6.416783469666667

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.183996514324203

> <JCHEM_POLAR_SURFACE_AREA>
80.32000000000002

> <JCHEM_REFRACTIVITY>
192.16189999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-{[3,4-dimethoxy-5-(4-{[(6R)-4-methoxy-7-methyl-2H,6H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      16.004 -16.940   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      13.337  -4.620   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      22.673 -16.170   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      22.483 -19.510   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      21.857 -20.917   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.325 -20.756   0.000  0.00  0.00           O+0
CONECT    1    2    6   50                                                  
CONECT    2    1    3   48                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   43                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   27                                                       
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34   40                                                       
CONECT   40   39                                                            
CONECT   41   21   42                                                       
CONECT   42   41                                                            
CONECT   43   20   44                                                       
CONECT   44   43                                                            
CONECT   45    9                                                            
CONECT   46    3   47                                                       
CONECT   47   46                                                            
CONECT   48    2   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    1                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆N₂O₈

Average Mass

682.8140 Da

Monoisotopic Mass

682.32542 Da

IUPAC Name

(1S)-1-{[3,4-dimethoxy-5-(4-{[(6R)-4-methoxy-7-methyl-2H,6H,7H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

Traditional Name

(1S)-1-{[3,4-dimethoxy-5-(4-{[(6R)-4-methoxy-7-methyl-2H,6H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(CCN(C)[C@@H]2CC2=CC=C(OC3=C(OC)C(OC)=CC(C[C@@H]4N(C)CCC5=C4C=C(OC)C(OC)=C5)=C3)C=C2)C2=C1OCO2

InChI Identifier

InChI=1S/C40H46N2O8/c1-41-14-12-26-20-33(43-3)34(44-4)21-29(26)31(41)17-25-18-35(45-5)39(47-7)37(19-25)50-27-10-8-24(9-11-27)16-32-30-22-36(46-6)40-38(48-23-49-40)28(30)13-15-42(32)2/h8-11,18-22,31-32H,12-17,23H2,1-7H3/t31-,32+/m0/s1

InChI Key

YJLUBKAIDVYKEO-AJQTZOPKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Isopyrum thalicroides	Plant	KNApSAcK
Isopyrum thalictroides	Plant	KNApSAcK

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
Oxyneolignan skeleton
Diphenylether
Diaryl ether
Tetrahydroisoquinoline
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Acetal
Azacycle
Oxacycle
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Amine
Organooxygen compound
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	5.5	ALOGPS
logP	6.42	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	8.18	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.32 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	192.16 m³·mol⁻¹	ChemAxon
Polarizability	76.04 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

162982586

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isopythaline (NP0069319)

MOL for NP0069319 (Isopythaline)

3D MOL for NP0069319 (Isopythaline)

3D SDF for NP0069319 (Isopythaline)

3D-SDF for NP0069319 (Isopythaline)

PDB for NP0069319 (Isopythaline)

3D PDB for NP0069319 (Isopythaline)

SMILES for NP0069319 (Isopythaline)

INCHI for NP0069319 (Isopythaline)

Structure for NP0069319 (Isopythaline)

3D Structure for NP0069319 (Isopythaline)