NP-MRD: Showing NP-Card for (-)-Bicuculline methochloride (NP0140478)

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Record Information

Version

2.0

Created at

2022-06-29 21:36:25 UTC

Updated at

2022-06-29 21:36:25 UTC

NP-MRD ID

NP0140478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Bicuculline methochloride

Description

53552-05-9 Belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide. Based on a literature review very few articles have been published on 53552-05-9.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223362D          

 29 33  0  0  1  0            999 V2000
   -0.5441    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.3455    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8339    1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769    0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    0.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2208   -0.0135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0277    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847   -0.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -1.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -0.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -1.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -0.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    0.0000    0.0000 Cl  0  5  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  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 12 24  1  1  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  CHG  2   2   1  29  -1
M  END

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
    0.5078   -2.7034    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -1.6819    0.2993 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7443   -2.2556   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -1.6559    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -0.5302    2.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.2213    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901    0.7920    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    1.4653    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385    1.5371   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984    0.9545   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    0.3059   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -0.3818   -0.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5073   -0.0097   -1.3574 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4397    1.4235   -1.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899    1.9909   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    3.2132   -0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    0.9565   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -0.2011   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   -1.2591   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855   -1.1372   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936    0.0349   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286    1.0992   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    2.1818    0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262    1.6293    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187    0.4647   -0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2558    2.2474   -1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    2.9186   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475    2.1439    0.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.5836   -3.0615   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -2.5424    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -3.6127    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -2.0944    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -3.3538   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -1.8777   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -1.7135    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -2.6210    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    0.1776    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371   -0.8596    3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846    0.7570    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236    0.9895   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    0.1385    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.4624   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -2.1754   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -2.0009   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845    1.3792    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577    2.3447    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    3.9478   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2156    2.8769   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  2  1  0
 18 13  1  0
 25 21  1  0
 11  6  1  0
 22 17  1  0
 28  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 27 48  1  0
 27 49  1  0
 10 41  1  0
 12 42  1  1
 13 43  1  6
 19 44  1  0
 20 45  1  0
 24 46  1  0
 24 47  1  0
M  CHG  2   2   1  29  -1
M  END


  Mrv1652306292223362D          

 29 33  0  0  1  0            999 V2000
   -0.5441    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.3455    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8339    1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769    0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    0.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2208   -0.0135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0277    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847   -0.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -1.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -0.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -1.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -0.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    0.0000    0.0000 Cl  0  5  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  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 12 24  1  1  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  CHG  2   2   1  29  -1
M  END
> <DATABASE_ID>
NP0140478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Cl-].C[N+]1(C)CCC2=CC3=C(OCO3)C=C2[C@@H]1[C@H]1OC(=O)C2=C1C=CC1=C2OCO1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20NO6.ClH/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19;/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t18-,19+;/m1./s1

> <INCHI_KEY>
RLJKFAMYSYWMND-VOMIJIAVSA-M

> <FORMULA>
C21H20ClNO6

> <MOLECULAR_WEIGHT>
417.84

> <EXACT_MASS>
417.0979151

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.21129611297821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-6,6-dimethyl-5-[(10S)-12-oxo-3,5,11-trioxatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),7-trien-10-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-1.4853793138050781

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.367701498678699

> <JCHEM_PKA_STRONGEST_BASIC>
-4.458325212526885

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
109.36700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-6,6-dimethyl-5-[(10S)-12-oxo-3,5,11-trioxatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),7-trien-10-yl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.016   1.935   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.412   2.512   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       1.557   3.542   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.021   3.066   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.341   1.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.806   1.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.126  -0.422   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.982  -1.453   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.517  -0.977   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.197   0.529   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.732   1.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.412  -0.025   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.918   0.295   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.688  -1.039   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.228  -1.039   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.998   0.295   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.228   1.629   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.688   1.629   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.505  -0.025   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.666  -1.557   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.259  -2.183   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.658  -2.183   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.978  -3.689   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.251  -1.557   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.608  -2.860   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.140  -2.699   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.460  -1.192   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.404   3.818   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      10.860   0.000   0.000  0.00  0.00          Cl-1
CONECT    1    2                                                            
CONECT    2    1    3   11   28                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   15                                                       
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   12                                                       
CONECT   25    8   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    7                                                       
CONECT   28    2                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀ClNO₆

Average Mass

417.8400 Da

Monoisotopic Mass

417.09792 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[Cl-].C[N+]1(C)CCC2=CC3=C(OCO3)C=C2[C@@H]1[C@H]1OC(=O)C2=C1C=CC1=C2OCO1

InChI Identifier

InChI=1S/C21H20NO6.ClH/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19;/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t18-,19+;/m1./s1

InChI Key

RLJKFAMYSYWMND-VOMIJIAVSA-M

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Phthalide isoquinolines

Sub Class

Not Available

Direct Parent

Phthalide isoquinolines

Alternative Parents

Substituents

Phthalide isoquinoline
Benzofuranone
Isobenzofuranone
Phthalide
Tetrahydroisoquinoline
Benzodioxole
Isocoumaran
Aralkylamine
Benzenoid
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organic chloride salt
Amine
Organic salt
Organic cation
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

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

26496357

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56972147

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Bicuculline methochloride (NP0140478)

MOL for NP0140478 ((-)-Bicuculline methochloride)

3D MOL for NP0140478 ((-)-Bicuculline methochloride)

3D SDF for NP0140478 ((-)-Bicuculline methochloride)

3D-SDF for NP0140478 ((-)-Bicuculline methochloride)

PDB for NP0140478 ((-)-Bicuculline methochloride)

3D PDB for NP0140478 ((-)-Bicuculline methochloride)

SMILES for NP0140478 ((-)-Bicuculline methochloride)

INCHI for NP0140478 ((-)-Bicuculline methochloride)

Structure for NP0140478 ((-)-Bicuculline methochloride)

3D Structure for NP0140478 ((-)-Bicuculline methochloride)