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Showing NP-Card for Lassiocarpine (NP0067212)

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Record Information
Version2.0
Created at2022-04-28 11:37:08 UTC
Updated at2022-04-28 11:37:08 UTC
NP-MRD IDNP0067212
Secondary Accession NumbersNone
Natural Product Identification
Common NameLassiocarpine
Description[(1S,2S,5S,8R,9R,10S,11S,12R,13S,14S,15R,16R)-7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecan-12-yl]methyl benzoate belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. Lassiocarpine is found in Aconitum kojimae Ohwi var.lassiocarpium. Based on a literature review very few articles have been published on [(1S,2S,5S,8R,9R,10S,11S,12R,13S,14S,15R,16R)-7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecan-12-yl]methyl benzoate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0067212 (Lassiocarpine)


  Mrv1652304282213372D          

 36 42  0  0  1  0            999 V2000
    7.3921    1.1327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8095    0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341   -0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -0.4301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0076    0.2243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1411   -0.0518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5274    0.6150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1023    1.2561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7266    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6233    0.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9612    1.2358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2934    2.0343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301    1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722    2.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    0.5589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1321   -0.1929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8698   -0.6167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7028   -0.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0336   -1.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    0.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    2.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -0.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    1.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742   -1.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485    1.4620    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  6  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 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
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 18 21  1  6  0  0  0
 21 22  1  0  0  0  0
  7 22  1  6  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 17 33  1  6  0  0  0
 16 34  1  1  0  0  0
  4 35  1  6  0  0  0
  1 36  1  6  0  0  0
M  END
Download

3D MOL for NP0067212 (Lassiocarpine)

Download
3D SDF for NP0067212 (Lassiocarpine)

  Mrv1652304282213372D          

 36 42  0  0  1  0            999 V2000
    7.3921    1.1327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8095    0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341   -0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -0.4301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0076    0.2243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1411   -0.0518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5274    0.6150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1023    1.2561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7266    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6233    0.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9612    1.2358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2934    2.0343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301    1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722    2.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    0.5589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1321   -0.1929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8698   -0.6167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7028   -0.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0336   -1.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    0.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    2.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677   -0.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    1.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742   -1.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485    1.4620    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  6  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 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
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 18 21  1  6  0  0  0
 21 22  1  0  0  0  0
  7 22  1  6  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 17 33  1  6  0  0  0
 16 34  1  1  0  0  0
  4 35  1  6  0  0  0
  1 36  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0067212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(C)CC[C@H](O)[C@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]12CC[C@@H]([C@@H](O)[C@@H]41)[C@@](O)(COC(=O)C1=CC=CC=C1)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO6/c1-3-30-14-26(2)11-10-20(31)29-19(26)13-18(23(29)30)27-12-9-17(21(32)22(27)29)28(35,25(27)34)15-36-24(33)16-7-5-4-6-8-16/h4-8,17-23,25,31-32,34-35H,3,9-15H2,1-2H3/t17-,18-,19+,20-,21+,22+,23+,25-,26+,27-,28-,29-/m0/s1

> <INCHI_KEY>
FWZJUUDKKDGBNL-MOISOZLSSA-N

> <FORMULA>
C29H39NO6

> <MOLECULAR_WEIGHT>
497.632

> <EXACT_MASS>
497.27773798

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82023025957899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,5S,8R,9R,10S,11S,12R,13S,14S,15R,16R)-7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-12-yl]methyl benzoate

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.2091789420000005

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.048629316768611

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.68697795996583

> <JCHEM_PKA_STRONGEST_BASIC>
9.512661868336549

> <JCHEM_POLAR_SURFACE_AREA>
110.46000000000001

> <JCHEM_REFRACTIVITY>
132.7061

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,5S,8R,9R,10S,11S,12R,13S,14S,15R,16R)-7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-12-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0067212 (Lassiocarpine)
Download
PDB for NP0067212 (Lassiocarpine)
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      13.799   2.114   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.578   0.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.877  -0.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.299  -0.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.214   0.419   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597  -0.097   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.451   1.148   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.524   2.345   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.690   1.366   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.363   1.425   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.128   2.307   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      11.748   3.797   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      13.309   3.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.961   5.122   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.715   6.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.636   1.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.847  -0.360   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.224  -1.151   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.778  -1.489   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.396  -2.900   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.502   0.389   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.329   2.101   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.367   0.066   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.996   1.560   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.516   1.986   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.407   0.917   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.144   3.481   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.665   3.907   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.293   5.401   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.402   6.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.882   6.044   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.253   4.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.793  -1.483   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.821   2.350   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.712  -2.226   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.211   2.729   0.000  0.00  0.00           C+0
CONECT    1    2   10   13   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6   10   11                                             
CONECT    6    5    7   19                                                  
CONECT    7    6    8   16   22                                             
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    1    5                                                  
CONECT   11    8    5   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    1                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    7   17   34                                                  
CONECT   17   16   18   23   33                                             
CONECT   18   17   19   21                                                  
CONECT   19   18    6   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21    7                                                       
CONECT   23   17   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   17                                                            
CONECT   34   16                                                            
CONECT   35    4                                                            
CONECT   36    1                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

Download
3D PDB for NP0067212 (Lassiocarpine)
Download
SMILES for NP0067212 (Lassiocarpine)
CCN1C[C@@]2(C)CC[C@H](O)[C@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]12CC[C@@H]([C@@H](O)[C@@H]41)[C@@](O)(COC(=O)C1=CC=CC=C1)[C@H]2O
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INCHI for NP0067212 (Lassiocarpine)
InChI=1S/C29H39NO6/c1-3-30-14-26(2)11-10-20(31)29-19(26)13-18(23(29)30)27-12-9-17(21(32)22(27)29)28(35,25(27)34)15-36-24(33)16-7-5-4-6-8-16/h4-8,17-23,25,31-32,34-35H,3,9-15H2,1-2H3/t17-,18-,19+,20-,21+,22+,23+,25-,26+,27-,28-,29-/m0/s1
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Synonyms
ValueSource
[(1S,2S,5S,8R,9R,10S,11S,12R,13S,14S,15R,16R)-7-Ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2,.0,.0,.0,]nonadecan-12-yl]methyl benzoic acidGenerator
Chemical FormulaC29H39NO6
Average Mass497.6320 Da
Monoisotopic Mass497.27774 Da
IUPAC Name[(1S,2S,5S,8R,9R,10S,11S,12R,13S,14S,15R,16R)-7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-12-yl]methyl benzoate
Traditional Name[(1S,2S,5S,8R,9R,10S,11S,12R,13S,14S,15R,16R)-7-ethyl-2,11,12,14-tetrahydroxy-5-methyl-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-12-yl]methyl benzoate
CAS Registry NumberNot Available
SMILES
CCN1C[C@@]2(C)CC[C@H](O)[C@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]12CC[C@@H]([C@@H](O)[C@@H]41)[C@@](O)(COC(=O)C1=CC=CC=C1)[C@H]2O
InChI Identifier
InChI=1S/C29H39NO6/c1-3-30-14-26(2)11-10-20(31)29-19(26)13-18(23(29)30)27-12-9-17(21(32)22(27)29)28(35,25(27)34)15-36-24(33)16-7-5-4-6-8-16/h4-8,17-23,25,31-32,34-35H,3,9-15H2,1-2H3/t17-,18-,19+,20-,21+,22+,23+,25-,26+,27-,28-,29-/m0/s1
InChI KeyFWZJUUDKKDGBNL-MOISOZLSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aconitum kojimae Ohwi var.lassiocarpiumPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentAtisane diterpenoids  
Alternative Parents
Substituents
  • Atisane diterpenoid
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  • Benzoate ester
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  • Alkaloid or derivatives
    • 

  • Benzoic acid or derivatives
    • 

  • Benzoyl
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  • Azepane
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  • Benzenoid
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  • Piperidine
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  • Monocyclic benzene moiety
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  • Tertiary alcohol
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  • Cyclic alcohol
    • 

  • Tertiary aliphatic amine
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  • Tertiary amine
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  • Secondary alcohol
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  • Carboxylic acid ester
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  • Amino acid or derivatives
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  • Azacycle
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  • Organoheterocyclic compound
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  • Polyol
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  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
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  • Organic nitrogen compound
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  • Organic oxygen compound
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  • Organopnictogen compound
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  • Organic oxide
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  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP1.67ALOGPS
logP1.21ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)12.69ChemAxon
pKa (Strongest Basic)9.51ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area110.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity132.71 m³·mol⁻¹ChemAxon
Polarizability35.82 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 Compound163104065  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available