NP-MRD: Showing NP-Card for (-)-Aristoquinoline C (NP0069001)

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Record Information

Version

2.0

Created at

2022-04-28 14:16:37 UTC

Updated at

2022-04-28 14:16:37 UTC

NP-MRD ID

NP0069001

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Aristoquinoline C

Description

3-(4-{[(1R)-6,7-dimethoxy-2-methyl-2-oxo-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl]methyl}phenoxy)-4-hydroxybenzoic acid belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. (-)-Aristoquinoline C is found in Aristolochia elegans . Based on a literature review very few articles have been published on 3-(4-{[(1R)-6,7-dimethoxy-2-methyl-2-oxo-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl]methyl}phenoxy)-4-hydroxybenzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216162D          

 34 37  0  0  1  0            999 V2000
   -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 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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  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
    2.4256    0.3627    0.0000 O   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
    2.9559   -0.5558    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
    2.1434    1.2375    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
    2.8579    2.4750    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    6.4302    2.0625    0.0000 C   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
    5.7158    0.8250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   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
   -1.4289    0.0000    0.0000 O   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
  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
  5  7  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  1  0  0  0
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 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 21 22  2  0  0  0  0
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 22 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   -7.9101    0.9704    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1669   -0.0637    0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824   -0.0523    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721    1.0412    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7845   -1.1053   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -1.1450   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -2.2170   -0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -3.3233   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    0.0742    0.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9107   -1.1169   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -1.1129   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.6916   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -0.6547   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -1.0356   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -1.0042   -0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587   -0.1985   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6312   -0.8153    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258   -0.0977    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366   -0.7541    1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5515   -0.1117    2.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5415   -2.1231    2.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    1.2736    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.8920    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    1.1488   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    1.8745   -1.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -1.4652    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -1.5010    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    1.3211   -0.4435 N   0  0  2  0  0  4  0  0  0  0  0  0
   -1.7702    1.3290   -1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    1.5836   -0.5152 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8793    2.4562    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    2.1424    1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5587    1.8987    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -1.9270   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950   -3.9490   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340   -2.9282   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3088   -1.4446   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4887   -0.3766   -2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -0.3047   -2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385   -1.8993    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459   -2.5555    2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5407    1.8004    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    2.9687   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    1.4857   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249   -1.7746    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217   -1.8323    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949    1.9291   -2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    0.3298   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    1.8111   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    3.1700    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  6
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 33 34  1  0
 34  5  1  0
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 29 13  1  0
 19 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
  7 39  1  0
 11 43  1  1
 12 44  1  0
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 31 55  1  0
 31 56  1  0
 31 57  1  0
 33 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
  4 38  1  0
M  CHG  2  30   1  32  -1
M  END


  Mrv1652304282216162D          

 34 37  0  0  1  0            999 V2000
   -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 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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  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
    2.4256    0.3627    0.0000 O   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
    2.9559   -0.5558    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    6.4302    2.0625    0.0000 C   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
    5.7158    0.8250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   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
   -1.4289    0.0000    0.0000 O   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
  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  1  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069001

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2[C@@H](CC3=CC=C(OC4=C(O)C=CC(=C4)C(O)=O)C=C3)N(C)(=O)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27NO7/c1-27(31)11-10-17-13-24(32-2)25(33-3)15-20(17)21(27)12-16-4-7-19(8-5-16)34-23-14-18(26(29)30)6-9-22(23)28/h4-9,13-15,21,28H,10-12H2,1-3H3,(H,29,30)/t21-,27?/m1/s1

> <INCHI_KEY>
YTMHHLJMBBIVIK-XJQHNOHDSA-N

> <FORMULA>
C26H27NO7

> <MOLECULAR_WEIGHT>
465.502

> <EXACT_MASS>
465.178752213

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.166783155536805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-{[(1R)-6,7-dimethoxy-2-methyl-2-oxo-1,2,3,4-tetrahydro-2lambda5-isoquinolin-1-yl]methyl}phenoxy)-4-hydroxybenzoic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.442019536333333

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.621241521930207

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.143180219117607

> <JCHEM_PKA_STRONGEST_BASIC>
1.8861134525734575

> <JCHEM_POLAR_SURFACE_AREA>
112.10000000000001

> <JCHEM_REFRACTIVITY>
127.3973

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-{[(1R)-6,7-dimethoxy-2-methyl-2-oxo-3,4-dihydro-1H-2lambda5-isoquinolin-1-yl]methyl}phenoxy)-4-hydroxybenzoic acid

> <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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       4.528   0.677   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.518  -1.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6   33                                                  
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10   12                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    4                                                       
CONECT   12    8                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   22                                                            
CONECT   31    2   32                                                       
CONECT   32   31                                                            
CONECT   33    1   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Value	Source
3-(4-{[(1R)-6,7-dimethoxy-2-methyl-2-oxo-1,2,3,4-tetrahydro-2-isoquinolin-1-yl]methyl}phenoxy)-4-hydroxybenzoate	Generator

Chemical Formula

C₂₆H₂₇NO₇

Average Mass

465.5020 Da

Monoisotopic Mass

465.17875 Da

IUPAC Name

3-(4-{[(1R)-6,7-dimethoxy-2-methyl-2-oxo-1,2,3,4-tetrahydro-2lambda5-isoquinolin-1-yl]methyl}phenoxy)-4-hydroxybenzoic acid

Traditional Name

3-(4-{[(1R)-6,7-dimethoxy-2-methyl-2-oxo-3,4-dihydro-1H-2lambda5-isoquinolin-1-yl]methyl}phenoxy)-4-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2[C@@H](CC3=CC=C(OC4=C(O)C=CC(=C4)C(O)=O)C=C3)N(C)(=O)CCC2=C1

InChI Identifier

InChI=1S/C26H27NO7/c1-27(31)11-10-17-13-24(32-2)25(33-3)15-20(17)21(27)12-16-4-7-19(8-5-16)34-23-14-18(26(29)30)6-9-22(23)28/h4-9,13-15,21,28H,10-12H2,1-3H3,(H,29,30)/t21-,27?/m1/s1

InChI Key

YTMHHLJMBBIVIK-XJQHNOHDSA-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
Aristolochia elegans	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
Diphenylether
Diaryl ether
Tetrahydroisoquinoline
Hydroxybenzoic acid
Benzoic acid
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Benzoyl
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Trialkyl amine oxide
Azacycle
Trisubstituted n-oxide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
N-oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen 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	2.58	ALOGPS
logP	3.44	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	1.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	112.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	127.4 m³·mol⁻¹	ChemAxon
Polarizability	48.17 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

163184388

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Aristoquinoline C (NP0069001)

MOL for NP0069001 ((-)-Aristoquinoline C)

3D MOL for NP0069001 ((-)-Aristoquinoline C)

3D SDF for NP0069001 ((-)-Aristoquinoline C)

3D-SDF for NP0069001 ((-)-Aristoquinoline C)

PDB for NP0069001 ((-)-Aristoquinoline C)

3D PDB for NP0069001 ((-)-Aristoquinoline C)

SMILES for NP0069001 ((-)-Aristoquinoline C)

INCHI for NP0069001 ((-)-Aristoquinoline C)

Structure for NP0069001 ((-)-Aristoquinoline C)

3D Structure for NP0069001 ((-)-Aristoquinoline C)