Np mrd loader

Showing NP-Card for (2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic (NP0331674)

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Record Information
Version2.0
Created at2023-06-08 16:07:55 UTC
Updated at2024-09-03 04:16:27 UTC
NP-MRD IDNP0331674
Natural Product DOIhttps://doi.org/10.57994/0672
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic
Description(2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic was first documented in 2023 (PMID: 37263444). Based on a literature review very few articles have been published on (2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)


  Mrv1652306082318072D          

 45 50  0  0  1  0            999 V2000
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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  2 45  1  0  0  0  0
M  END
Download

3D MOL for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)

Download
3D SDF for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)

  Mrv1652306082318072D          

 45 50  0  0  1  0            999 V2000
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8569    2.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 33 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 29 37  1  0  0  0  0
 26 38  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 26 41  1  0  0  0  0
 31 41  1  0  0  0  0
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  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331674

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@]2(C)CC[C@]3(C(O)=O)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5[C@H](O)C[C@@]34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O6/c1-34(2)18-19-36(5)20-21-39(33(43)44)26(27(36)22-34)13-14-29-37(6)17-16-30(35(3,4)32(37)28(41)23-38(29,39)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10+/t27?,28-,29?,30+,32?,36-,37-,38-,39-/m1/s1

> <INCHI_KEY>
NCFBDPNWFPFYAD-VLNCJBAMSA-N

> <FORMULA>
C39H54O6

> <MOLECULAR_WEIGHT>
618.855

> <EXACT_MASS>
618.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.15720631624609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,6aR,6bR,8R,10S,12aR)-8-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,4a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-6a-carboxylic acid

> <JCHEM_LOGP>
8.016394032666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398620732579424

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650748168139404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8460947008348967

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
176.7656

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,6aR,6bR,8R,10S,12aR)-8-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-6a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)
Download
PDB for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)
HEADER    PROTEIN                                 08-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-23         0                                  
HETATM    1  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.734   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.044  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.200   4.343   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    9                                                            
CONECT   20    7   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    3   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   43                                                  
CONECT   25   24   26   44   45                                             
CONECT   26   25   27   38   41                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   37                                             
CONECT   30   29                                                            
CONECT   31   29   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   29                                                       
CONECT   38   26   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   26   31   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   24                                                       
CONECT   44   25                                                            
CONECT   45   25    2                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

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3D PDB for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)
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SMILES for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)
CC1(C)CC[C@]2(C)CC[C@]3(C(O)=O)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5[C@H](O)C[C@@]34C)C2C1
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INCHI for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)
InChI=1S/C39H54O6/c1-34(2)18-19-36(5)20-21-39(33(43)44)26(27(36)22-34)13-14-29-37(6)17-16-30(35(3,4)32(37)28(41)23-38(29,39)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10+/t27?,28-,29?,30+,32?,36-,37-,38-,39-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC39H54O6
Average Mass618.8550 Da
Monoisotopic Mass618.39204 Da
IUPAC Name(4aR,6aR,6bR,8R,10S,12aR)-8-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,4a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-6a-carboxylic acid
Traditional Name(4aR,6aR,6bR,8R,10S,12aR)-8-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-6a-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1(C)CC[C@]2(C)CC[C@]3(C(O)=O)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5[C@H](O)C[C@@]34C)C2C1
InChI Identifier
InChI=1S/C39H54O6/c1-34(2)18-19-36(5)20-21-39(33(43)44)26(27(36)22-34)13-14-29-37(6)17-16-30(35(3,4)32(37)28(41)23-38(29,39)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10+/t27?,28-,29?,30+,32?,36-,37-,38-,39-/m1/s1
InChI KeyNCFBDPNWFPFYAD-VLNCJBAMSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)zxliao@seu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)zxliao@seu.edu.cnNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Astilbe grandis
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Retinoic acid
    • 

  • 19-oxosteroid
    • 

  • Oxosteroid
    • 

  • Steroid
    • 

  • Coumaric acid ester
    • 

  • Cinnamic acid ester
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Cinnamic acid or derivatives
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monocyclic benzene moiety
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.02ChemAxon
pKa (Strongest Acidic)4.65ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity176.77 m³·mol⁻¹ChemAxon
Polarizability72.16 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DOI: 10.1016/j.fitote.2023.105556
  2. PII: s0367326x23001314