NP-MRD: Showing NP-Card for trigonostemone (NP0034878)

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Record Information

Version

2.0

Created at

2021-06-20 18:28:52 UTC

Updated at

2021-06-30 00:05:32 UTC

NP-MRD ID

NP0034878

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trigonostemone

Provided By

JEOL Database JEOL Logo

Description

trigonostemone is found in Byrsonima coccolobifolia, Strophioblachia fimbricalyx and Trigonostemon reidioides. trigonostemone was first documented in 2009 (Seephonkai, P., et al.). Based on a literature review very few articles have been published on 3,6,9-trimethoxy-1,1,7-trimethyl-1,2-dihydrophenanthren-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120283D          

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M  END

     RDKit          3D

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 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034878

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC([H])([H])[H])C(=C([H])C2=C(OC([H])([H])[H])C([H])=C3C(C([H])=C(OC([H])([H])[H])C(=O)C3(C([H])([H])[H])C([H])([H])[H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O4/c1-11-7-14-12(8-16(11)22-4)13-9-18(24-6)19(21)20(2,3)15(13)10-17(14)23-5/h7-10H,1-6H3

> <INCHI_KEY>
SVSYTLDPFSIEJY-UHFFFAOYSA-N

> <FORMULA>
C20H22O4

> <MOLECULAR_WEIGHT>
326.392

> <EXACT_MASS>
326.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.94404670014609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,9-trimethoxy-1,1,7-trimethyl-1,2-dihydrophenanthren-2-one

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.207531689333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.384311050284455

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
95.48679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trigonostemone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.1521    0.9273   -6.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -0.0633   -5.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -0.1091   -4.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -0.3984   -3.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -0.5120   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -0.1416   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -0.1475   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   -0.5404    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -0.5594    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -0.2034    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977   -0.9487    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -1.3617    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -1.7799    1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587   -2.2097    3.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -1.7989    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -2.2316    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -2.2810   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -1.3899   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -0.9463   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.2838   -3.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    1.7827   -3.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -0.5454   -3.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    0.1037   -4.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    0.1795   -5.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    0.5423   -7.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    1.1496   -6.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    1.8595   -5.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -0.5383   -3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368    0.1725   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558    0.8397    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -0.8818    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140   -0.3019    2.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -1.3592    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -1.5928    3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -3.2615    3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -2.1048    3.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -2.9829   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132   -2.6469    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778   -1.2837   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -1.4294   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    2.3931   -3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    2.0033   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    2.1282   -4.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796   -0.2820   -4.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703   -1.6173   -3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532   -0.3932   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 18  2  0
 18 19  1  0
  6 20  1  0
  5  4  1  0
  4  3  2  0
  3 23  1  0
 23 20  1  0
 13 15  1  0
 23 24  2  0
 11  8  2  0
 13 14  1  0
 19  5  2  0
 15 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
  8  9  1  0
  6  5  1  0
  9 10  1  0
 11 12  1  0
  3  2  1  0
 12 13  2  0
  2  1  1  0
 11 19  1  0
 20 21  1  0
 20 22  1  0
 18 40  1  0
 12 33  1  0
  7 29  1  0
  4 28  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.152   0.927  -6.394  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.425  -0.063  -5.408  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.472  -0.109  -4.348  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.005  -0.398  -3.134  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.791  -0.512  -1.901  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.148  -0.142  -1.959  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.901  -0.148  -0.771  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.348  -0.540   0.448  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.049  -0.559   1.631  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.425  -0.203   1.605  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.998  -0.949   0.511  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.422  -1.362   1.734  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.910  -1.780   1.840  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.459  -2.210   3.171  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.702  -1.799   0.693  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.990  -2.232   0.868  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.834  -2.281  -0.274  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.147  -1.390  -0.527  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.202  -0.946  -0.663  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.817   0.284  -3.272  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.171   1.783  -3.207  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.099  -0.545  -3.515  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.941   0.104  -4.520  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.425   0.180  -5.652  0.00  0.00           O+0
HETATM   25  H   UNK     0      -0.547   0.542  -7.142  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.092   1.150  -6.909  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.215   1.859  -5.951  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.077  -0.538  -3.068  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.937   0.173  -0.813  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.556   0.840   1.300  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.997  -0.882   0.964  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.814  -0.302   2.623  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.034  -1.359   2.637  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.321  -1.593   3.444  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.760  -3.261   3.135  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.714  -2.105   3.968  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.448  -2.983  -1.020  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.813  -2.647   0.051  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.978  -1.284  -0.702  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.776  -1.429  -1.407  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.276   2.393  -3.034  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.882   2.003  -2.404  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.622   2.128  -4.145  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.580  -0.282  -4.465  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.870  -1.617  -3.552  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.853  -0.393  -2.735  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    4   23    2                                                  
CONECT    4    5    3   28                                                  
CONECT    5    4   19    6                                                  
CONECT    6   20    7    5                                                  
CONECT    7    6    8   29                                                  
CONECT    8   11    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   30   31   32                                             
CONECT   11    8   12   19                                                  
CONECT   12   11   13   33                                                  
CONECT   13   15   14   12                                                  
CONECT   14   13   34   35   36                                             
CONECT   15   18   13   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   37   38   39                                             
CONECT   18   15   19   40                                                  
CONECT   19   18    5   11                                                  
CONECT   20    6   23   21   22                                             
CONECT   21   20   41   42   43                                             
CONECT   22   20   44   45   46                                             
CONECT   23    3   20   24                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    7                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   12                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   21                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
    0.1521    0.9273   -6.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -0.0633   -5.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -0.1091   -4.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -0.3984   -3.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -0.5120   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -0.1416   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -0.1475   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   -0.5404    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -0.5594    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -0.2034    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977   -0.9487    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -1.3617    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -1.7799    1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587   -2.2097    3.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -1.7989    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -2.2316    0.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -2.2810   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -1.3899   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -0.9463   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.2838   -3.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    1.7827   -3.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -0.5454   -3.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    0.1037   -4.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    0.1795   -5.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    0.5423   -7.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    1.1496   -6.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    1.8595   -5.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -0.5383   -3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368    0.1725   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558    0.8397    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -0.8818    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140   -0.3019    2.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -1.3592    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -1.5928    3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -3.2615    3.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -2.1048    3.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -2.9829   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132   -2.6469    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778   -1.2837   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -1.4294   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    2.3931   -3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    2.0033   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    2.1282   -4.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796   -0.2820   -4.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703   -1.6173   -3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532   -0.3932   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 18  2  0
 18 19  1  0
  6 20  1  0
  5  4  1  0
  4  3  2  0
  3 23  1  0
 23 20  1  0
 13 15  1  0
 23 24  2  0
 11  8  2  0
 13 14  1  0
 19  5  2  0
 15 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
  8  9  1  0
  6  5  1  0
  9 10  1  0
 11 12  1  0
  3  2  1  0
 12 13  2  0
  2  1  1  0
 11 19  1  0
 20 21  1  0
 20 22  1  0
 18 40  1  0
 12 33  1  0
  7 29  1  0
  4 28  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 10 30  1  0
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 10 32  1  0
  1 25  1  0
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  1 27  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₄

Average Mass

326.3920 Da

Monoisotopic Mass

326.15181 Da

IUPAC Name

3,6,9-trimethoxy-1,1,7-trimethyl-1,2-dihydrophenanthren-2-one

Traditional Name

trigonostemone

CAS Registry Number

Not Available

SMILES

[H]C1=C(OC([H])([H])[H])C(=C([H])C2=C(OC([H])([H])[H])C([H])=C3C(C([H])=C(OC([H])([H])[H])C(=O)C3(C([H])([H])[H])C([H])([H])[H])=C12)C([H])([H])[H]

InChI Identifier

InChI=1S/C20H22O4/c1-11-7-14-12(8-16(11)22-4)13-9-18(24-6)19(21)20(2,3)15(13)10-17(14)23-5/h7-10H,1-6H3

InChI Key

SVSYTLDPFSIEJY-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Byrsonima coccolobifolia	LOTUS Database	35616633
Strophioblachia fimbricalyx	JEOL database	Seephonkai, P., et al, J. Nat. Prod. 72, 1892 (2009)
Trigonostemon chinensis	KNApSAcK Database	22123792
Trigonostemon reidioides	LOTUS Database	35616633
Trigonostemon reidioides Craib	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as phenanthrols. These are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
Hydrophenanthrene
Naphthalene
Phenol ether
Anisole
Alkyl aryl ether
Cyclic ketone
Ketone
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.96	ALOGPS
logP	4.21	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.49 m³·mol⁻¹	ChemAxon
Polarizability	36.94 Å³	ChemAxon
Number of Rings	3	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

C00040560

Chemspider ID

24657024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14731300

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Seephonkai, P., et al. (2009). Seephonkai, P., et al, J. Nat. Prod. 72, 1892 (2009). J. Nat. Prod..

Showing NP-Card for trigonostemone (NP0034878)

MOL for NP0034878 (trigonostemone)

3D MOL for NP0034878 (trigonostemone)

3D SDF for NP0034878 (trigonostemone)

3D-SDF for NP0034878 (trigonostemone)

PDB for NP0034878 (trigonostemone)

3D PDB for NP0034878 (trigonostemone)

SMILES for NP0034878 (trigonostemone)

INCHI for NP0034878 (trigonostemone)

Structure for NP0034878 (trigonostemone)

3D Structure for NP0034878 (trigonostemone)