NP-MRD: Showing NP-Card for (+)-3-(E)-Coumaroylbetulinaldehyde (NP0082481)

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Record Information

Version

2.0

Created at

2022-04-29 03:31:47 UTC

Updated at

2022-04-29 03:31:47 UTC

NP-MRD ID

NP0082481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-3-(E)-Coumaroylbetulinaldehyde

Description

(1R,2R,5S,8R,9S,10R,13R,14S,17S,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-3-(E)-Coumaroylbetulinaldehyde is found in Diospyros maritima . Based on a literature review very few articles have been published on (1R,2R,5S,8R,9S,10R,13R,14S,17S,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205312D          

 43 48  0  0  1  0            999 V2000
    6.4186    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953    0.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2218   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451    0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2435    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    0.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  7  1  6  0  0  0
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 28 41  1  1  0  0  0
 23 42  1  6  0  0  0
  2 43  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304292205312D          

 43 48  0  0  1  0            999 V2000
    6.4186    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953    0.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3969   -0.2956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2218   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451    0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2435    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    0.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8933    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    1.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1415    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9665    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3898    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2147    2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6163    1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1929    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680    1.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -0.2705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1704    0.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7688    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9222   -0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4988   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -0.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6957    0.4752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1530    1.0967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3943    0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    2.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -0.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208   -1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  3 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  1  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  1  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  6  0  0  0
 39 40  2  0  0  0  0
 28 41  1  1  0  0  0
 23 42  1  6  0  0  0
  2 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0082481

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O4/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/h8-12,15,24,28-32,34,41H,1,13-14,16-23H2,2-7H3/b15-10+/t28-,29+,30-,31+,32-,34-,36+,37+,38+,39+/m0/s1

> <INCHI_KEY>
VKDMMNZFFPVATI-YINWEJGLSA-N

> <FORMULA>
C39H54O4

> <MOLECULAR_WEIGHT>
586.857

> <EXACT_MASS>
586.402210219

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.84407683750186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,9S,10R,13R,14S,17S,19R)-5-formyl-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

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
9.211448224000002

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398614366561935

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9547318749588785

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
173.2487

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,9S,10R,13R,14S,17S,19R)-5-formyl-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                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      11.981   2.115   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.191   0.793   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.941  -0.552   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.481  -0.575   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.271   0.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.521   2.092   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.811   0.723   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      16.601   2.045   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.851   3.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      18.141   2.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.931   3.343   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.471   3.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.261   4.642   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.801   4.618   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.550   3.273   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.760   1.951   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.220   1.975   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.090   3.250   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.511  -2.115   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.774  -1.411   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.151  -1.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.611  -1.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.861  -0.505   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.651   0.817   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.902   2.162   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.362   2.185   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.572   0.864   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.321  -0.482   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.531  -1.803   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.991  -1.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.242  -0.435   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.032   0.887   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.019   2.047   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.603   1.442   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.740  -0.092   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.362   3.548   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.233   4.596   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.834   4.002   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.318  -1.667   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.789  -1.482   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.071  -1.827   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.999  -2.039   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.442   2.139   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   24   43                                             
CONECT    3    2    4   21                                                  
CONECT    4    3    5   19   20                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28   42                                             
CONECT   24   23    2   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   23   29   41                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35   39                                             
CONECT   32   31   27   33                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   31   40                                                       
CONECT   40   39                                                            
CONECT   41   28                                                            
CONECT   42   23                                                            
CONECT   43    2                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,5S,8R,9S,10R,13R,14S,17S,19R)-5-Formyl-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosan-17-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₉H₅₄O₄

Average Mass

586.8570 Da

Monoisotopic Mass

586.40221 Da

IUPAC Name

(1R,2R,5S,8R,9S,10R,13R,14S,17S,19R)-5-formyl-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

Traditional Name

(1R,2R,5S,8R,9S,10R,13R,14S,17S,19R)-5-formyl-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

CAS Registry Number

Not Available

SMILES

CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)C=O

InChI Identifier

InChI=1S/C39H54O4/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/h8-12,15,24,28-32,34,41H,1,13-14,16-23H2,2-7H3/b15-10+/t28-,29+,30-,31+,32-,34-,36+,37+,38+,39+/m0/s1

InChI Key

VKDMMNZFFPVATI-YINWEJGLSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Diospyros maritima	Plant	KNApSAcK

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-oxosteroid
Oxosteroid
Steroid
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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	6.94	ALOGPS
logP	9.21	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	173.25 m³·mol⁻¹	ChemAxon
Polarizability	69.84 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163040217

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-3-(E)-Coumaroylbetulinaldehyde (NP0082481)

MOL for NP0082481 ((+)-3-(E)-Coumaroylbetulinaldehyde)

3D MOL for NP0082481 ((+)-3-(E)-Coumaroylbetulinaldehyde)

3D SDF for NP0082481 ((+)-3-(E)-Coumaroylbetulinaldehyde)

3D-SDF for NP0082481 ((+)-3-(E)-Coumaroylbetulinaldehyde)

PDB for NP0082481 ((+)-3-(E)-Coumaroylbetulinaldehyde)

3D PDB for NP0082481 ((+)-3-(E)-Coumaroylbetulinaldehyde)

SMILES for NP0082481 ((+)-3-(E)-Coumaroylbetulinaldehyde)

INCHI for NP0082481 ((+)-3-(E)-Coumaroylbetulinaldehyde)

Structure for NP0082481 ((+)-3-(E)-Coumaroylbetulinaldehyde)

3D Structure for NP0082481 ((+)-3-(E)-Coumaroylbetulinaldehyde)