NP-MRD: Showing NP-Card for goniotamirine (NP0042116)

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Record Information

Version

2.0

Created at

2021-06-20 23:51:43 UTC

Updated at

2021-06-30 00:17:01 UTC

NP-MRD ID

NP0042116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

goniotamirine

Provided By

JEOL Database JEOL Logo

Description

goniotamirine is found in Goniothalamus tamirensis. goniotamirine was first documented in 2013 (Tran, D. T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101513D          

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  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C([H])C2=C1C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C3=C1[C@]([H])(N([H])C([H])([H])C3([H])[H])[C@@]2([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO5/c1-23-11-5-4-10-14(18(11)22)15-13-9(6-7-20-16(13)17(10)21)8-12(24-2)19(15)25-3/h4-5,8,16-17,20-22H,6-7H2,1-3H3/t16-,17-/m0/s1

> <INCHI_KEY>
VPMBQPYJUGPLSW-IRXDYDNUSA-N

> <FORMULA>
C19H21NO5

> <MOLECULAR_WEIGHT>
343.379

> <EXACT_MASS>
343.14197278

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.60263039551193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8S,9S)-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-3,8-diol

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.3136379989278868

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.920175803358397

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.399628952112472

> <JCHEM_PKA_STRONGEST_BASIC>
8.497768854027541

> <JCHEM_POLAR_SURFACE_AREA>
80.18

> <JCHEM_REFRACTIVITY>
93.3096

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,9S)-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-3,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.4502   -5.5429    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -4.8680    0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -3.5656    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -2.8577    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -1.5596    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -0.9457   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -1.6010   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -2.9399   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -3.7199   -0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   -0.8602   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0165   -1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -1.7627   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.9425    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -0.3714   -2.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703   -0.5073   -2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032   -1.8672   -2.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    0.5442   -3.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    0.8129   -3.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    0.1353   -2.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    0.4674   -2.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8743    1.7975   -2.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306    1.8820   -4.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    1.8703   -4.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    0.4234   -0.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2047    0.7369   -0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -6.5591    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -5.0566    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -5.6206    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -3.2917    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -1.0299    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -4.5828   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203   -1.5737    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   -0.5230    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -0.1407    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -1.9189   -3.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195   -2.1880   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450   -2.5461   -3.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    1.0636   -4.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888   -0.2894   -2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    2.5131   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.0563   -4.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    2.8067   -4.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    2.8467   -3.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.7135   -5.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.1750   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    1.3723   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
  6  7  2  0
 18 23  1  0
  7  8  1  0
 20 21  1  0
  8  3  2  0
 21 22  1  0
  3  4  1  0
 22 23  1  0
  4  5  2  0
  5  6  1  0
 20 19  1  0
 20 39  1  6
 17 14  2  0
 24 25  1  0
 18 19  2  0
 14 15  1  0
 14 11  1  0
 11 12  1  0
 11 10  2  0
  8  9  1  0
 20 24  1  0
  3  2  1  0
 19 10  1  0
 12 13  1  0
 10  7  1  0
 15 16  1  0
  6 24  1  0
  2  1  1  0
 17 38  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  1
  4 29  1  0
  5 30  1  0
 25 46  1  0
  9 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.450  -5.543   1.897  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.367  -4.868   0.947  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.034  -3.566   0.662  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.025  -2.858   1.219  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.289  -1.560   0.785  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.476  -0.946  -0.184  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.677  -1.601  -0.686  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.857  -2.940  -0.294  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.815  -3.720  -0.899  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.567  -0.860  -1.632  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.968  -1.016  -1.713  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.643  -1.763  -0.774  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.999  -0.943   0.338  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.716  -0.371  -2.715  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.070  -0.507  -2.892  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.503  -1.867  -2.923  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.100   0.544  -3.565  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.736   0.813  -3.442  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.984   0.135  -2.462  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.484   0.467  -2.260  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.874   1.798  -2.805  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.431   1.882  -4.203  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.099   1.870  -4.309  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.818   0.423  -0.737  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.205   0.737  -0.553  0.00  0.00           O+0
HETATM   26  H   UNK     0      -0.060  -6.559   2.010  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.401  -5.057   2.876  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.484  -5.621   1.543  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.687  -3.292   1.960  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.152  -1.030   1.185  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.771  -4.583  -0.446  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.520  -1.574   1.064  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.115  -0.523   0.829  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.682  -0.141   0.037  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.379  -1.919  -3.578  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.819  -2.188  -1.927  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.745  -2.546  -3.330  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.699   1.064  -4.309  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.089  -0.289  -2.781  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.378   2.513  -2.269  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.864   1.056  -4.782  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.817   2.807  -4.646  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.490   2.847  -3.996  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.383   1.714  -5.357  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.238   1.175  -0.185  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.409   1.372  -1.269  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6   30                                                  
CONECT    6    7    5   24                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   31                                                       
CONECT   10   11   19    7                                                  
CONECT   11   14   12   10                                                  
CONECT   12   11   13                                                       
CONECT   13   12   32   33   34                                             
CONECT   14   17   15   11                                                  
CONECT   15   14   16                                                       
CONECT   16   15   35   36   37                                             
CONECT   17   18   14   38                                                  
CONECT   18   17   23   19                                                  
CONECT   19   20   18   10                                                  
CONECT   20   21   19   39   24                                             
CONECT   21   20   22   40                                                  
CONECT   22   21   23   41   42                                             
CONECT   23   18   22   43   44                                             
CONECT   24   25   20    6   45                                             
CONECT   25   24   46                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    9                                                            
CONECT   32   13                                                            
CONECT   33   13                                                            
CONECT   34   13                                                            
CONECT   35   16                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
   -0.4502   -5.5429    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -4.8680    0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -3.5656    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -2.8577    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -1.5596    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -0.9457   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -1.6010   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -2.9399   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -3.7199   -0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   -0.8602   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0165   -1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -1.7627   -0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.9425    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -0.3714   -2.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703   -0.5073   -2.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032   -1.8672   -2.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    0.5442   -3.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    0.8129   -3.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    0.1353   -2.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    0.4674   -2.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8743    1.7975   -2.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306    1.8820   -4.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    1.8703   -4.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    0.4234   -0.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2047    0.7369   -0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -6.5591    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -5.0566    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -5.6206    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -3.2917    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -1.0299    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -4.5828   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203   -1.5737    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   -0.5230    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -0.1407    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -1.9189   -3.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195   -2.1880   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450   -2.5461   -3.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    1.0636   -4.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888   -0.2894   -2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    2.5131   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.0563   -4.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    2.8067   -4.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    2.8467   -3.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    1.7135   -5.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.1750   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    1.3723   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
  6  7  2  0
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  7  8  1  0
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  8  3  2  0
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  3  4  1  0
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  8  9  1  0
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  3  2  1  0
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 15 16  1  0
  6 24  1  0
  2  1  1  0
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  4 29  1  0
  5 30  1  0
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  9 31  1  0
 13 32  1  0
 13 33  1  0
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 16 35  1  0
 16 36  1  0
 16 37  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₁NO₅

Average Mass

343.3790 Da

Monoisotopic Mass

343.14197 Da

IUPAC Name

(8S,9S)-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-3,8-diol

Traditional Name

(8S,9S)-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-3,8-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C([H])C2=C1C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C3=C1[C@]([H])(N([H])C([H])([H])C3([H])[H])[C@@]2([H])O[H]

InChI Identifier

InChI=1S/C19H21NO5/c1-23-11-5-4-10-14(18(11)22)15-13-9(6-7-20-16(13)17(10)21)8-12(24-2)19(15)25-3/h4-5,8,16-17,20-22H,6-7H2,1-3H3/t16-,17-/m0/s1

InChI Key

VPMBQPYJUGPLSW-IRXDYDNUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Goniothalamus tamirensis	JEOL database	Tran, D. T., et al, Phytochem. Lett. 6, 79 (2013)

Chemical Taxonomy

Classification

Not classified

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	1.28	ALOGPS
logP	1.31	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	8.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	80.18 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.31 m³·mol⁻¹	ChemAxon
Polarizability	36.6 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

Not Available

References

General References

Tran, D. T., et al. (2013). Tran, D. T., et al, Phytochem. Lett. 6, 79 (2013) . Phytochem..

Showing NP-Card for goniotamirine (NP0042116)

MOL for NP0042116 (goniotamirine)

3D MOL for NP0042116 (goniotamirine)

3D SDF for NP0042116 (goniotamirine)

3D-SDF for NP0042116 (goniotamirine)

PDB for NP0042116 (goniotamirine)

3D PDB for NP0042116 (goniotamirine)

SMILES for NP0042116 (goniotamirine)

INCHI for NP0042116 (goniotamirine)

Structure for NP0042116 (goniotamirine)

3D Structure for NP0042116 (goniotamirine)