Np mrd loader

Showing NP-Card for cis-p-Coumaroylcorosolic acid (NP0336308)

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Record Information
Version2.0
Created at2024-09-11 05:38:31 UTC
Updated at2024-09-11 05:38:31 UTC
NP-MRD IDNP0336308
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis-p-Coumaroylcorosolic acid
DescriptionCis-p-Coumaroylcorosolic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. cis-p-Coumaroylcorosolic acid was first documented in 2020 (PMID: 35518150). Based on a literature review very few articles have been published on cis-p-Coumaroylcorosolic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336308 (cis-p-Coumaroylcorosolic acid)


  Mrv2104 05262308102D          

 45 50  0  0  0  0            999 V2000
    1.1911   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506   -1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    0.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506   -0.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4844   -2.6580    0.0000 C   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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 39 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
Download

3D MOL for NP0336308 (cis-p-Coumaroylcorosolic acid)

Download
3D SDF for NP0336308 (cis-p-Coumaroylcorosolic acid)

  Mrv2104 05262308102D          

 45 50  0  0  0  0            999 V2000
    1.1911   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506   -1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    0.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506   -0.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -1.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930   -1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995   -1.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -0.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -2.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626   -3.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844   -2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924   -3.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 28  1  0  0  0  0
 26 34  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  2  0  0  0  0
 39 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336308

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O

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

> <INCHI_KEY>
FEVUQLLYZLSRLB-XNTDXEJSNA-N

> <FORMULA>
C39H54O6

> <MOLECULAR_WEIGHT>
618.855

> <EXACT_MASS>
618.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
71.6886578535888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,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-4a-carboxylic acid

> <JCHEM_LOGP>
8.237227198999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398599444419503

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744115798841574

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1748220896894055

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
176.6081

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336308 (cis-p-Coumaroylcorosolic acid)
Download
PDB for NP0336308 (cis-p-Coumaroylcorosolic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.223  -2.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.558  -3.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.892  -2.711   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.892  -1.171   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.893   5.757   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.893   4.217   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.225   3.448   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.225   1.908   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.893   1.138   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.893  -0.401   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.559  -1.171   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.224  -0.401   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.224  -1.941   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.224   4.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.559   3.448   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.559   1.908   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.224   1.138   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.892   1.908   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.558   1.138   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.558  -0.401   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.223  -1.171   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.223   0.368   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.892  -0.401   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.442  -1.171   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.442  -2.711   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.774  -3.481   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.099  -4.661   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.892  -3.481   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.882  -4.661   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.225  -1.171   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.225   0.368   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.559   1.138   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.774  -0.401   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.614  -2.536   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.931  -3.332   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.278  -2.585   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.599  -3.378   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.947  -2.629   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.266  -3.424   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.640  -0.999   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.574  -4.918   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.890  -5.711   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.238  -4.962   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.559  -5.757   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.662  -2.506   0.000  0.00  0.00           C+0
CONECT    1    2   21   28                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   12   20   45                                             
CONECT    5    6                                                            
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16   31                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    4   11   13   17                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    6   14   16                                                  
CONECT   16    9   15   17                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    4   19   21                                                  
CONECT   21    1   20   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   34                                                       
CONECT   27   28                                                            
CONECT   28    1   25   27   29                                             
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31    9   30   32                                                  
CONECT   32   31                                                            
CONECT   33   24                                                            
CONECT   34   26   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   43                                                       
CONECT   40   34                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43                                                       
CONECT   43   39   42   44                                                  
CONECT   44   43                                                            
CONECT   45    4                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

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3D PDB for NP0336308 (cis-p-Coumaroylcorosolic acid)
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SMILES for NP0336308 (cis-p-Coumaroylcorosolic acid)
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O
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INCHI for NP0336308 (cis-p-Coumaroylcorosolic acid)
InChI=1/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+
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View in JSmol
Synonyms
ValueSource
cis-p-CoumaroylcorosolateGenerator
Chemical FormulaC39H54O6
Average Mass618.8550 Da
Monoisotopic Mass618.39204 Da
IUPAC Name11-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,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-4a-carboxylic acid
Traditional Name11-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O
InChI Identifier
InChI=1/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+
InChI KeyFEVUQLLYZLSRLB-XNTDXEJSNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
    • 

  • Coumaric acid ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Styrene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Cyclic alcohol
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • 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
logP8.24ChemAxon
pKa (Strongest Acidic)4.74ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity176.61 m³·mol⁻¹ChemAxon
Polarizability71.69 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. Pham MQ, Vu KB, Han Pham TN, Thuy Huong LT, Tran LH, Tung NT, Vu VV, Nguyen TH, Ngo ST: Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations. RSC Adv. 2020 Aug 28;10(53):31991-31996. doi: 10.1039/d0ra06212j. eCollection  2020 Aug 26. [PubMed:35518150  ]