NP-MRD: Showing NP-Card for 6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A (NP0026850)

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Record Information

Version

2.0

Created at

2021-06-19 18:38:15 UTC

Updated at

2021-06-29 23:52:38 UTC

NP-MRD ID

NP0026850

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A

Provided By

JEOL Database JEOL Logo

Description

6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A is found in Catalpa ovata G. Don. 6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A was first documented in 2004 (Machida, K., et al.). Based on a literature review very few articles have been published on (2aS,4abeta,7abeta,7bbeta)-4beta-(4-Hydroxy-trans-cinnamoyloxy)-6beta-methoxyoctahydro-2H-1,7-dioxacyclopenta[cd]indene-2abeta-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120383D          

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     RDKit          3D

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  6 34  1  1  0  0  0
 20 21  1  0  0  0  0
 10 11  1  1  0  0  0
 15 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 21 22  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
 18 19  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 23 46  1  0  0  0  0
  7 35  1  1  0  0  0
  3 30  1  6  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
 13 41  1  6  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 11 38  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026850

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])C([H])([H])[C@@]3(O[H])C([H])([H])O[C@@]4([H])O[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]2([H])[C@@]34[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-23-16-8-13-14(9-19(22)10-24-18(26-16)17(13)19)25-15(21)7-4-11-2-5-12(20)6-3-11/h2-7,13-14,16-18,20,22H,8-10H2,1H3/b7-4+/t13-,14+,16-,17+,18-,19+/m0/s1

> <INCHI_KEY>
IAAABTPANVNWIO-LYTIJGGTSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.378

> <EXACT_MASS>
362.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.63690705268928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,6R,7R,9S,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0^{4,11}]undecan-6-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.797874164333333

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.531164799661397

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.39858359291334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4412825166880214

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
91.02810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,6R,7R,9S,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0^{4,11}]undecan-6-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.0657   -6.0263    1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -4.7894    2.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -3.7556    2.1097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1617   -2.4632    2.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -1.2865    2.6013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1486   -1.6350    3.2582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6124   -3.0637    3.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3096   -3.0345    1.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -1.8130    1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -0.7890    2.5251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9769   -0.0280    3.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    0.1307    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -0.6925    1.2376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1035    0.1236    0.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.5352   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    0.2880   -1.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    1.3469   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.8904   -2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    2.6997   -2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    3.5903   -1.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    4.3607   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    4.2515   -3.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    5.0218   -3.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    3.3868   -4.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    2.6170   -3.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -4.0305    3.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -6.7610    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -6.3884    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269   -5.9267    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -3.6809    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -2.6108    3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -2.2464    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -0.4978    3.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -1.4436    4.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -3.3545    3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102   -1.9961    2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791   -1.5198    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656    0.5543    2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    1.0615    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    0.4338    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -1.4795    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    1.4601   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.7235   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    3.7076   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    5.0479   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886    4.8405   -4.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    3.2977   -5.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    1.9436   -4.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7 26  1  0
 26  3  1  0
  3  4  1  0
  6  5  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 19 20  2  0
  5 13  1  0
 13 12  1  0
 12 10  1  0
 10  6  1  0
 22 23  1  0
 10  9  1  0
 17 18  2  0
  5 33  1  1
 15 16  2  0
  6 34  1  1
 20 21  1  0
 10 11  1  1
 15 17  1  0
 13 14  1  0
 14 15  1  0
 21 22  2  0
  7  8  1  0
  9  8  1  0
 18 19  1  0
  3  2  1  0
  5  4  1  0
  2  1  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 24 47  1  0
 25 48  1  0
 23 46  1  0
  7 35  1  1
  3 30  1  6
  4 31  1  0
  4 32  1  0
 13 41  1  6
 12 39  1  0
 12 40  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.066  -6.026   1.673  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.450  -4.789   2.146  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.536  -3.756   2.110  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.162  -2.463   2.521  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.802  -1.287   2.601  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.149  -1.635   3.258  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.612  -3.064   3.005  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.310  -3.034   1.757  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.057  -1.813   1.771  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.199  -0.789   2.525  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.977  -0.028   3.434  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.407   0.131   1.596  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.176  -0.693   1.238  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.104   0.124   0.760  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.223   0.535  -0.527  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.147   0.288  -1.284  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.964   1.347  -0.859  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.081   1.890  -2.080  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.229   2.700  -2.511  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.886   3.590  -1.651  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.957   4.361  -2.112  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.367   4.252  -3.435  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.415   5.022  -3.841  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.720   3.387  -4.310  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.648   2.617  -3.847  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.581  -4.030   3.029  0.00  0.00           O+0
HETATM   27  H   UNK     0       0.744  -6.761   1.685  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.868  -6.388   2.322  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.427  -5.927   0.645  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.926  -3.681   1.087  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.605  -2.611   3.515  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.999  -2.246   1.847  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.311  -0.498   3.190  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.087  -1.444   4.336  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.340  -3.354   3.772  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.010  -1.996   2.282  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.279  -1.520   0.741  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.566   0.554   2.921  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.122   1.062   2.103  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.980   0.434   0.713  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.410  -1.480   0.510  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.716   1.460  -0.088  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.309   1.724  -2.829  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.570   3.708  -0.618  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.465   5.048  -1.442  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.589   4.840  -4.779  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.028   3.298  -5.346  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.147   1.944  -4.540  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3   26    4    2   30                                             
CONECT    4    3    5   31   32                                             
CONECT    5    6   13   33    4                                             
CONECT    6    7    5   10   34                                             
CONECT    7    6   26    8   35                                             
CONECT    8    7    9                                                       
CONECT    9   10    8   36   37                                             
CONECT   10   12    6    9   11                                             
CONECT   11   10   38                                                       
CONECT   12   13   10   39   40                                             
CONECT   13    5   12   14   41                                             
CONECT   14   13   15                                                       
CONECT   15   16   17   14                                                  
CONECT   16   15                                                            
CONECT   17   18   15   42                                                  
CONECT   18   17   19   43                                                  
CONECT   19   25   20   18                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   45                                                  
CONECT   22   24   23   21                                                  
CONECT   23   22   46                                                       
CONECT   24   22   25   47                                                  
CONECT   25   24   19   48                                                  
CONECT   26    7    3                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
   -0.0657   -6.0263    1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -4.7894    2.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -3.7556    2.1097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1617   -2.4632    2.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -1.2865    2.6013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1486   -1.6350    3.2582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6124   -3.0637    3.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3096   -3.0345    1.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -1.8130    1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -0.7890    2.5251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9769   -0.0280    3.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    0.1307    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -0.6925    1.2376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1035    0.1236    0.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.5352   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    0.2880   -1.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    1.3469   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.8904   -2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    2.6997   -2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    3.5903   -1.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    4.3607   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    4.2515   -3.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    5.0218   -3.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    3.3868   -4.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    2.6170   -3.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -4.0305    3.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -6.7610    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -6.3884    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269   -5.9267    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -3.6809    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -2.6108    3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -2.2464    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -0.4978    3.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -1.4436    4.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -3.3545    3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102   -1.9961    2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791   -1.5198    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656    0.5543    2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    1.0615    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    0.4338    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -1.4795    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    1.4601   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    1.7235   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    3.7076   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    5.0479   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886    4.8405   -4.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    3.2977   -5.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    1.9436   -4.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7 26  1  0
 26  3  1  0
  3  4  1  0
  6  5  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 19 20  2  0
  5 13  1  0
 13 12  1  0
 12 10  1  0
 10  6  1  0
 22 23  1  0
 10  9  1  0
 17 18  2  0
  5 33  1  1
 15 16  2  0
  6 34  1  1
 20 21  1  0
 10 11  1  1
 15 17  1  0
 13 14  1  0
 14 15  1  0
 21 22  2  0
  7  8  1  0
  9  8  1  0
 18 19  1  0
  3  2  1  0
  5  4  1  0
  2  1  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 24 47  1  0
 25 48  1  0
 23 46  1  0
  7 35  1  1
  3 30  1  6
  4 31  1  0
  4 32  1  0
 13 41  1  6
 12 39  1  0
 12 40  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2AS,4abeta,7abeta,7bbeta)-4b-(4-hydroxy-trans-cinnamoyloxy)-6b-methoxyoctahydro-2H-1,7-dioxacyclopenta[CD]indene-2abeta-ol	Generator
(2AS,4abeta,7abeta,7bbeta)-4β-(4-hydroxy-trans-cinnamoyloxy)-6β-methoxyoctahydro-2H-1,7-dioxacyclopenta[CD]indene-2abeta-ol	Generator

Chemical Formula

C₁₉H₂₂O₇

Average Mass

362.3780 Da

Monoisotopic Mass

362.13655 Da

IUPAC Name

(1S,4S,6R,7R,9S,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0^{4,11}]undecan-6-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(1S,4S,6R,7R,9S,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0^{4,11}]undecan-6-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])C([H])([H])[C@@]3(O[H])C([H])([H])O[C@@]4([H])O[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]2([H])[C@@]34[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C19H22O7/c1-23-16-8-13-14(9-19(22)10-24-18(26-16)17(13)19)25-15(21)7-4-11-2-5-12(20)6-3-11/h2-7,13-14,16-18,20,22H,8-10H2,1H3/b7-4+/t13-,14+,16-,17+,18-,19+/m0/s1

InChI Key

IAAABTPANVNWIO-LYTIJGGTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Catalpa ovata	JEOL database	Machida, K., et al, Chem. Pharm. Bull. 52, 618 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
Iridoid-skeleton
Aromatic monoterpenoid
Monoterpenoid
Furopyran
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Pyran
Cyclic alcohol
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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	0.98	ALOGPS
logP	1.8	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	91.03 m³·mol⁻¹	ChemAxon
Polarizability	37.64 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

9420422

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11245387

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Machida, K., et al. (2004). Machida, K., et al, Chem. Pharm. Bull. 52, 618 (2004). Chem. Pharm. Bull..

Showing NP-Card for 6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A (NP0026850)

MOL for NP0026850 (6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A)

3D MOL for NP0026850 (6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A)

3D SDF for NP0026850 (6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A)

3D-SDF for NP0026850 (6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A)

PDB for NP0026850 (6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A)

3D PDB for NP0026850 (6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A)

SMILES for NP0026850 (6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A)

INCHI for NP0026850 (6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A)

Structure for NP0026850 (6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A)

3D Structure for NP0026850 (6-O-trans-p-coumaroyl-3beta-O-methyl-7-deoxyrelmaglutin A)