NP-MRD: Showing NP-Card for Isothalirine (NP0076699)

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Record Information

Version

2.0

Created at

2022-04-28 21:53:30 UTC

Updated at

2022-04-28 21:53:30 UTC

NP-MRD ID

NP0076699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isothalirine

Description

(1R)-7-(5-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2,3-dimethoxyphenoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5,6-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. Isothalirine is found in Isopyrum thalictroides. Based on a literature review very few articles have been published on (1R)-7-(5-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2,3-dimethoxyphenoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223532D          

 53 58  0  0  1  0            999 V2000
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    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
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   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
   -7.1447   -2.4750    0.0000 O   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   -4.1250    0.0000 O   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
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -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  1  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
    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
   -0.7145   -1.2375    0.0000 N   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
    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 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   -1.6500    0.0000 O   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
    2.8579   -0.0000    0.0000 O   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
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   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
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  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
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  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
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 32 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 26 46  1  0  0  0  0
 46 47  1  0  0  0  0
 25 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
  1 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
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  -10.4483    1.9577    1.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0395    0.5567    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -0.9257    0.6442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5573   -1.3831    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -0.6523    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -1.1320    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -0.3695    0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    0.1176    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -0.2421    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    0.2259   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -0.1236   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7660    0.6215    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508   -0.5024    1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750   -0.7723    1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8976   -1.8825    2.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681   -2.8664    3.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865    0.0988    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228   -0.1622    1.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7852    0.7599    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0899    1.2141    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7521    1.4835    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9824    2.1788    0.3407 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    2.7352    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0025   -2.3760   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -2.8993   -0.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1325   -3.1370   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -4.3981   -0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -5.5174   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -2.6362   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -3.5034   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8446   -2.7924   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114   -1.3480   -0.5107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923   -0.8686   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3152    1.2673    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6313    1.6076    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5183    1.9591   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2835   -0.1269   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179    0.6670    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725   -1.2014    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774   -3.5495    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6631   -3.5612    3.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980   -2.5120    3.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6573    1.0171    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8229    0.3885    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6600    1.7334    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8395    1.9127    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4547    2.5198   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0391   -0.5966   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453    0.0208   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -1.6411   -2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656    1.2760   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1610    2.5730   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9490    0.9304   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8503    2.4714   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 23  1  0
 23 26  2  0
 26 27  1  0
 27 18  2  0
 18 19  1  0
 19 20  2  0
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M  END


  Mrv1652304282223532D          

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   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
  1 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1OC)[C@H](CC1=CC(OC3=CC4=C(CCN(C)[C@@H]4CC4=CC(OC)=C(OC)C=C4)C(OC)=C3OC)=C(OC)C(OC)=C1)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C42H52N2O9/c1-43-15-13-27-22-35(47-5)36(48-6)23-29(27)31(43)18-26-20-37(49-7)41(51-9)38(21-26)53-39-24-30-28(40(50-8)42(39)52-10)14-16-44(2)32(30)17-25-11-12-33(45-3)34(19-25)46-4/h11-12,19-24,31-32H,13-18H2,1-10H3/t31-,32+/m0/s1

> <INCHI_KEY>
QAQKPFYSONCQAR-AJQTZOPKSA-N

> <FORMULA>
C42H52N2O9

> <MOLECULAR_WEIGHT>
728.883

> <EXACT_MASS>
728.367281262

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
80.10458492066772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-7-(5-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2,3-dimethoxyphenoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
6.320536205

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.029301089571659

> <JCHEM_POLAR_SURFACE_AREA>
89.55000000000003

> <JCHEM_REFRACTIVITY>
205.7845999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-7-(5-{[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}-2,3-dimethoxyphenoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5,6-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      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -9.336 -10.010   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -6.930   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  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.667  -3.080   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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2    6   52                                                  
CONECT    2    1    3   50                                                  
CONECT    3    2    4   23                                                  
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   22                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18                                                            
CONECT   20   14   21                                                       
CONECT   21   20                                                            
CONECT   22    9                                                            
CONECT   23    3   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   48                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   33   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   32                                                       
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39   45                                                       
CONECT   45   44                                                            
CONECT   46   26   47                                                       
CONECT   47   46                                                            
CONECT   48   25   49                                                       
CONECT   49   48                                                            
CONECT   50    2   51                                                       
CONECT   51   50                                                            
CONECT   52    1   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₂N₂O₉

Average Mass

728.8830 Da

Monoisotopic Mass

728.36728 Da

IUPAC Name

(1R)-7-(5-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2,3-dimethoxyphenoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

Traditional Name

(1R)-7-(5-{[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}-2,3-dimethoxyphenoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)[C@H](CC1=CC(OC3=CC4=C(CCN(C)[C@@H]4CC4=CC(OC)=C(OC)C=C4)C(OC)=C3OC)=C(OC)C(OC)=C1)N(C)CC2

InChI Identifier

InChI=1S/C42H52N2O9/c1-43-15-13-27-22-35(47-5)36(48-6)23-29(27)31(43)18-26-20-37(49-7)41(51-9)38(21-26)53-39-24-30-28(40(50-8)42(39)52-10)14-16-44(2)32(30)17-25-11-12-33(45-3)34(19-25)46-4/h11-12,19-24,31-32H,13-18H2,1-10H3/t31-,32+/m0/s1

InChI Key

QAQKPFYSONCQAR-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 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
Diaryl ether
O-dimethoxybenzene
Dimethoxybenzene
Tetrahydroisoquinoline
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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	5.35	ALOGPS
logP	6.32	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.55 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	205.78 m³·mol⁻¹	ChemAxon
Polarizability	80.1 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162917940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isothalirine (NP0076699)

MOL for NP0076699 (Isothalirine)

3D MOL for NP0076699 (Isothalirine)

3D SDF for NP0076699 (Isothalirine)

3D-SDF for NP0076699 (Isothalirine)

PDB for NP0076699 (Isothalirine)

3D PDB for NP0076699 (Isothalirine)

SMILES for NP0076699 (Isothalirine)

INCHI for NP0076699 (Isothalirine)

Structure for NP0076699 (Isothalirine)

3D Structure for NP0076699 (Isothalirine)