NP-MRD: Showing NP-Card for 12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol (NP0163690)

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Record Information

Version

2.0

Created at

2022-09-02 22:24:20 UTC

Updated at

2022-09-02 22:24:21 UTC

NP-MRD ID

NP0163690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol

Description

Telitoxinone belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. 12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol is found in Telitoxicum peruvianum. 12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol was first documented in 2019 (PMID: 30989951). Based on a literature review very few articles have been published on Telitoxinone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200242D          

 26 29  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 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
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -0.1953    5.0274   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    4.1465   -1.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    3.1051   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    3.1314   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    4.3319   -1.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    2.1074   -0.9751 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    0.8716   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -0.1880   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -0.0820   -0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    0.2770    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -1.3758    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -2.4295    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -3.6313    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -3.7715    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -2.7290    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080   -1.5336    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -0.4655   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -0.5547    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -1.7215    0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598   -2.5181   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    0.5332   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    0.3819    0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4391    0.6147    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    1.7592   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    2.8098   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    1.8571   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    0.7570   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    5.1089   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    0.4700    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225   -0.5854    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    1.1926    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -2.2964    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -4.4172    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -4.7169    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -2.9608    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -3.4362   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -2.7577   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -1.9277   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    0.7176    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106    1.4709    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0394   -0.2778    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    3.7055   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 21  1  0
 21 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27  7  1  0
  7  6  1  0
  6  4  2  0
  4  5  1  0
  4  3  1  0
  3  2  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
  3 26  1  0
 16 11  1  0
 17 27  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
 25 42  1  0
  5 28  1  0
  2  1  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
M  END


  Mrv1652309032200242D          

 26 29  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 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
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0163690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C2=C3C(N=C(O)C2=N)=C(OC)C2=CC=CC=C2C3=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O5/c1-24-16-9-7-5-4-6-8(9)10-11-12(13(20)19(23)21-14(11)16)15(22)18(26-3)17(10)25-2/h4-7,20,22H,1-3H3,(H,21,23)

> <INCHI_KEY>
QUAOTHNLYCHSDM-UHFFFAOYSA-N

> <FORMULA>
C19H16N2O5

> <MOLECULAR_WEIGHT>
352.346

> <EXACT_MASS>
352.105921623

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86208580219739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,10,13(17),14-octaene-11,14-diol

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
0.28381465543432427

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.264249023814232

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.1568350127759297

> <JCHEM_PKA_STRONGEST_BASIC>
8.026706161118025

> <JCHEM_POLAR_SURFACE_AREA>
104.36000000000001

> <JCHEM_REFRACTIVITY>
107.973

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,10,13(17),14-octaene-11,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   25                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17    7   19                                                  
CONECT   19   18    3   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    8   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    6   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆N₂O₅

Average Mass

352.3460 Da

Monoisotopic Mass

352.10592 Da

IUPAC Name

12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,10,13(17),14-octaene-11,14-diol

Traditional Name

12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,10,13(17),14-octaene-11,14-diol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C3C(N=C(O)C2=N)=C(OC)C2=CC=CC=C2C3=C1OC

InChI Identifier

InChI=1S/C19H16N2O5/c1-24-16-9-7-5-4-6-8(9)10-11-12(13(20)19(23)21-14(11)16)15(22)18(26-3)17(10)25-2/h4-7,20,22H,1-3H3,(H,21,23)

InChI Key

QUAOTHNLYCHSDM-UHFFFAOYSA-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, 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

Species Name	Source	Reference
Telitoxicum peruvianum Moldenke	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Phenanthrol
Phenanthrene
Benzoquinoline
2-naphthol
Quinoline
Naphthalene
Anisole
Alkyl aryl ether
Benzenoid
Cyclic carboximidic acid
Ketimine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
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	2.27	ALOGPS
logP	0.28	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-0.16	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.97 m³·mol⁻¹	ChemAxon
Polarizability	35.86 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	No	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

135475270

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang XL, Yang YP, Ge YW, Meng J: [Chemical constituents in chloroform fraction of Houttuynia cordata]. Zhongguo Zhong Yao Za Zhi. 2019 Jan;44(2):314-318. doi: 10.19540/j.cnki.cjcmm.2019.0007. [PubMed:30989951 ]
LOTUS database [Link]

Showing NP-Card for 12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol (NP0163690)

MOL for NP0163690 (12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol)

3D MOL for NP0163690 (12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol)

3D SDF for NP0163690 (12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol)

3D-SDF for NP0163690 (12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol)

PDB for NP0163690 (12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol)

3D PDB for NP0163690 (12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol)

SMILES for NP0163690 (12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol)

INCHI for NP0163690 (12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol)

Structure for NP0163690 (12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol)

3D Structure for NP0163690 (12-imino-8,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaene-11,14-diol)