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Showing NP-Card for Laccijalaric ester I (NP0064698)

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Record Information
Version2.0
Created at2022-04-28 08:53:29 UTC
Updated at2022-04-28 08:53:29 UTC
NP-MRD IDNP0064698
Secondary Accession NumbersNone
Natural Product Identification
Common NameLaccijalaric ester I
Description(1R,2R,5S,7R,10S)-2-formyl-10-{[(9Z)-16-hydroxyhexadec-9-enoyl]oxy}-6,6-dimethyltricyclo[5.3.1.0¹,⁵]Undec-8-ene-8-carboxylic acid belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. Laccijalaric ester I is found in Butea monosperma . Based on a literature review very few articles have been published on (1R,2R,5S,7R,10S)-2-formyl-10-{[(9Z)-16-hydroxyhexadec-9-enoyl]oxy}-6,6-dimethyltricyclo[5.3.1.0¹,⁵]Undec-8-ene-8-carboxylic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0064698 (Laccijalaric ester I)


  Mrv1652304282210532D          

 37 39  0  0  1  0            999 V2000
   -0.5064   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8434   -0.3361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2104    0.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6217    1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059    0.9503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2312    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -0.7655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6016   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -2.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463   -0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608   -0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1753    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1753    1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8898    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8898    2.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    1.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   -2.5362    0.0000 O   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  1  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  4  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  3 36  1  6  0  0  0
 36 37  2  0  0  0  0
M  END
Download

3D MOL for NP0064698 (Laccijalaric ester I)

Download
3D SDF for NP0064698 (Laccijalaric ester I)

  Mrv1652304282210532D          

 37 39  0  0  1  0            999 V2000
   -0.5064   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8434   -0.3361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2104    0.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6217    1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059    0.9503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2312    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -0.7655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6016   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -2.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463   -0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608   -0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1753    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1753    1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8898    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8898    2.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    1.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   -2.5362    0.0000 O   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  1  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  4  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  3 36  1  6  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0064698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@H]2C[C@@]3([C@@H](CC[C@@H]13)C=O)[C@@H](OC(=O)CCCCCCC\C=C/CCCCCCO)C=C2C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6/c1-30(2)25-21-31(23(22-33)17-18-26(30)31)27(20-24(25)29(35)36)37-28(34)16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-32/h3,5,20,22-23,25-27,32H,4,6-19,21H2,1-2H3,(H,35,36)/b5-3-/t23-,25-,26-,27-,31-/m0/s1

> <INCHI_KEY>
FJAGWFBMJSFCTD-RYKXNUNESA-N

> <FORMULA>
C31H48O6

> <MOLECULAR_WEIGHT>
516.719

> <EXACT_MASS>
516.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
45.75986288634471

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,10S)-2-formyl-10-{[(9Z)-16-hydroxyhexadec-9-enoyl]oxy}-6,6-dimethyltricyclo[5.3.1.0^{1,5}]undec-8-ene-8-carboxylic acid

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
6.117509972000001

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.843942774520304

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.414483415851368

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922518999712393

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
146.17570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,10S)-2-formyl-10-{[(9Z)-16-hydroxyhexadec-9-enoyl]oxy}-6,6-dimethyltricyclo[5.3.1.0^{1,5}]undec-8-ene-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0064698 (Laccijalaric ester I)
Download
PDB for NP0064698 (Laccijalaric ester I)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.945  -0.380   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.623  -1.903   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.911  -2.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.574  -0.627   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.393   0.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.160   1.960   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.811   1.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.298   0.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.252   0.969   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.371  -0.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.990  -1.429   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.990  -2.969   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.323  -3.739   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.323  -5.279   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.657  -2.969   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.991  -3.739   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.324  -2.969   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.658  -3.739   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.992  -2.969   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.325  -3.739   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.659  -2.969   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.993  -3.739   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.327  -2.969   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.327  -1.429   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.660  -0.659   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.660   0.881   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.994   1.651   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.994   3.191   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.328   3.961   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.328   5.501   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.551   1.796   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.917   1.086   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.483   3.335   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.133   2.796   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.186   3.500   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.671  -3.406   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.891  -4.734   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5    8   11                                             
CONECT    5    4    1    6                                                  
CONECT    6    5    7   34   35                                             
CONECT    7    6    8    9                                                  
CONECT    8    7    4                                                       
CONECT    9    7   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31    9   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    3   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

Download
3D PDB for NP0064698 (Laccijalaric ester I)
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SMILES for NP0064698 (Laccijalaric ester I)
CC1(C)[C@H]2C[C@@]3([C@@H](CC[C@@H]13)C=O)[C@@H](OC(=O)CCCCCCC\C=C/CCCCCCO)C=C2C(O)=O
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INCHI for NP0064698 (Laccijalaric ester I)
InChI=1S/C31H48O6/c1-30(2)25-21-31(23(22-33)17-18-26(30)31)27(20-24(25)29(35)36)37-28(34)16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-32/h3,5,20,22-23,25-27,32H,4,6-19,21H2,1-2H3,(H,35,36)/b5-3-/t23-,25-,26-,27-,31-/m0/s1
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Synonyms
ValueSource
(1R,2R,5S,7R,10S)-2-Formyl-10-{[(9Z)-16-hydroxyhexadec-9-enoyl]oxy}-6,6-dimethyltricyclo[5.3.1.0,]undec-8-ene-8-carboxylateGenerator
Chemical FormulaC31H48O6
Average Mass516.7190 Da
Monoisotopic Mass516.34509 Da
IUPAC Name(1R,2R,5S,7R,10S)-2-formyl-10-{[(9Z)-16-hydroxyhexadec-9-enoyl]oxy}-6,6-dimethyltricyclo[5.3.1.0^{1,5}]undec-8-ene-8-carboxylic acid
Traditional Name(1R,2R,5S,7R,10S)-2-formyl-10-{[(9Z)-16-hydroxyhexadec-9-enoyl]oxy}-6,6-dimethyltricyclo[5.3.1.0^{1,5}]undec-8-ene-8-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1(C)[C@H]2C[C@@]3([C@@H](CC[C@@H]13)C=O)[C@@H](OC(=O)CCCCCCC\C=C/CCCCCCO)C=C2C(O)=O
InChI Identifier
InChI=1S/C31H48O6/c1-30(2)25-21-31(23(22-33)17-18-26(30)31)27(20-24(25)29(35)36)37-28(34)16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-32/h3,5,20,22-23,25-27,32H,4,6-19,21H2,1-2H3,(H,35,36)/b5-3-/t23-,25-,26-,27-,31-/m0/s1
InChI KeyFJAGWFBMJSFCTD-RYKXNUNESA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Butea monospermaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentCedrane and isocedrane sesquiterpenoids  
Alternative Parents
Substituents
  • Cedrane sesquiterpenoid
    • 

  • Long chain fatty alcohol
    • 

  • Fatty alcohol
    • 

  • Fatty acid ester
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  • Fatty acyl
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  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
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  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic 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
logP6.4ALOGPS
logP6.12ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)4.41ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity146.18 m³·mol⁻¹ChemAxon
Polarizability45.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 Compound154496860  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available