NP-MRD: Showing NP-Card for 3-O-(E)-p-Coumaroylbetulin (NP0137981)

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Record Information

Version

2.0

Created at

2022-05-31 16:41:47 UTC

Updated at

2022-05-31 16:41:47 UTC

NP-MRD ID

NP0137981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-(E)-p-Coumaroylbetulin

Description

3-O-(E)-p-Coumaroylbetulin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-O-(E)-p-Coumaroylbetulin is found in Ceriops tagal, Chaenomeles sinensis and Diospyros maritima. Based on a literature review very few articles have been published on 3-O-(E)-p-Coumaroylbetulin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218412D          

 51 56  0  0  1  0            999 V2000
    5.1024   -1.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 16 68  1  0
 15 65  1  0
 15 66  1  0
 14 64  1  6
 43 99  1  1
  4 49  1  6
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  1 44  1  0
  1 45  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
M  END


  Mrv1652305312218412D          

 51 56  0  0  1  0            999 V2000
    5.1024   -1.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755   -1.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723   -3.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707   -3.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -3.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241   -2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538   -0.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4822    1.1457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0293   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2340    1.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7593    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7810    0.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5328    1.0704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4782   -0.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0446   -0.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7871    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2590    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 25 44  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  6  0  0  0
 35 46  1  6  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 21 49  1  0  0  0  0
 15 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@@]4([H])[C@@]([H])(CC[C@]4(CO)CC[C@@]32C)C(C)=C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O4/c1-25(2)28-16-21-39(24-40)23-22-37(6)29(34(28)39)13-14-31-36(5)19-18-32(35(3,4)30(36)17-20-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-12,15,28-32,34,40-41H,1,13-14,16-24H2,2-7H3/b15-10+/t28-,29+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1

> <INCHI_KEY>
FKTQBZHKUPHHSC-LNVBJZNQSA-N

> <FORMULA>
C39H56O4

> <MOLECULAR_WEIGHT>
588.873

> <EXACT_MASS>
588.417860283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.83959955806563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
8.897600720666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.849606698531858

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398614366575247

> <JCHEM_PKA_STRONGEST_BASIC>
-1.114981168791271

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
174.23160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       9.524  -1.874   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      11.064  -1.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.854  -3.172   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      13.394  -3.149   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      11.105  -4.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.895  -5.839   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.145  -7.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.606  -7.208   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.856  -8.553   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.815  -5.886   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.565  -4.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.814  -0.505   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.354  -0.482   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.024   0.817   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.484   0.793   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      10.234   2.139   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       8.734  -0.552   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.194  -0.575   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.404   0.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.655  -0.599   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.154   2.092   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       7.903   3.437   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       6.364   3.414   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.824   3.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.074   2.045   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.284   3.367   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.864   0.723   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       3.325   0.700   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       4.115  -0.622   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.575  -0.645   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.785   0.676   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       0.995   1.998   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       0.245   0.653   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       0.893  -0.744   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0      -0.768  -0.507   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      -1.950  -1.494   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      -2.184   0.098   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.047   1.632   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.545   1.975   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.469   3.207   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.998   3.022   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.204   3.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.744   3.343   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.534   2.022   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.350   3.550   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.425  -2.008   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.554  -3.056   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.047  -2.462   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.694   2.115   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.724   3.655   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.987   2.951   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   49                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   27                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   49                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   44                                             
CONECT   26   25                                                            
CONECT   27   25   19   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   44                                             
CONECT   32   31                                                            
CONECT   33   31   34   35   39                                             
CONECT   34   33                                                            
CONECT   35   33   36   37   46                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   33   40   42                                             
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   25   31   45                                             
CONECT   45   44                                                            
CONECT   46   35   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   21   15   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₆O₄

Average Mass

588.8730 Da

Monoisotopic Mass

588.41786 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

144424-80-6

SMILES

[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@@]4([H])[C@@]([H])(CC[C@]4(CO)CC[C@@]32C)C(C)=C)C1(C)C

InChI Identifier

InChI=1S/C39H56O4/c1-25(2)28-16-21-39(24-40)23-22-37(6)29(34(28)39)13-14-31-36(5)19-18-32(35(3,4)30(36)17-20-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-12,15,28-32,34,40-41H,1,13-14,16-24H2,2-7H3/b15-10+/t28-,29+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1

InChI Key

FKTQBZHKUPHHSC-LNVBJZNQSA-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
Ceriops tagal	LOTUS Database	35616633
Chaenomeles sinensis	LOTUS Database	35616633
Diospyros maritima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
18-hydroxysteroid
Hydroxysteroid
Steroid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00019797

Chemspider ID

28424514

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12086730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-O-(E)-p-Coumaroylbetulin (NP0137981)

MOL for NP0137981 (3-O-(E)-p-Coumaroylbetulin)

3D MOL for NP0137981 (3-O-(E)-p-Coumaroylbetulin)

3D SDF for NP0137981 (3-O-(E)-p-Coumaroylbetulin)

3D-SDF for NP0137981 (3-O-(E)-p-Coumaroylbetulin)

PDB for NP0137981 (3-O-(E)-p-Coumaroylbetulin)

3D PDB for NP0137981 (3-O-(E)-p-Coumaroylbetulin)

SMILES for NP0137981 (3-O-(E)-p-Coumaroylbetulin)

INCHI for NP0137981 (3-O-(E)-p-Coumaroylbetulin)

Structure for NP0137981 (3-O-(E)-p-Coumaroylbetulin)

3D Structure for NP0137981 (3-O-(E)-p-Coumaroylbetulin)