Np mrd loader

Showing NP-Card for Lansimide 2 (NP0337372)

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Record Information
Version2.0
Created at2024-09-11 10:32:59 UTC
Updated at2024-09-11 10:32:59 UTC
NP-MRD IDNP0337372
Secondary Accession NumbersNone
Natural Product Identification
Common NameLansimide 2
DescriptionLansimide 2 belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Lansimide 2 was first documented in 1992 (PMID: 1388941). Based on a literature review very few articles have been published on Lansimide 2.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337372 (Lansimide 2)


  Mrv2104 05262313052D          

 43 47  0  0  0  0            999 V2000
   -3.3424   -0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -2.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -2.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -2.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -0.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347    0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -0.7370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201    0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    2.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    0.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831   -1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  1  0  0  0  0
 24 34  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 42  2  0  0  0  0
 29 30  1  0  0  0  0
 29 41  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
Download

3D MOL for NP0337372 (Lansimide 2)

Download
3D SDF for NP0337372 (Lansimide 2)

  Mrv2104 05262313052D          

 43 47  0  0  0  0            999 V2000
   -3.3424   -0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -2.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -2.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -2.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -0.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347    0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -0.7370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201    0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    2.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    0.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831   -1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  1  0  0  0  0
 24 34  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 42  2  0  0  0  0
 29 30  1  0  0  0  0
 29 41  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1\C=C/C2=CC=CC=C2C(C(O)C1=O)C1=CC=CC=C1.CN1C(O)C(C(C(O)C1=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H19NO3.C18H17NO2/c1-19-17(21)15(13-10-6-3-7-11-13)14(16(20)18(19)22)12-8-4-2-5-9-12;1-19-12-11-13-7-5-6-10-15(13)16(17(20)18(19)21)14-8-3-2-4-9-14/h2-11,14-17,20-21H,1H3;2-12,16-17,20H,1H3/b;12-11-

> <INCHI_KEY>
JEXLBHFKFVMTFT-LATCQUSVNA-N

> <FORMULA>
C36H36N2O5

> <MOLECULAR_WEIGHT>
576.693

> <EXACT_MASS>
576.262422267

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
31.447022701808002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-5-hydroxy-3-methyl-6-phenyl-3,4,5,6-tetrahydro-3-benzazocin-4-one; 3,6-dihydroxy-1-methyl-4,5-diphenylpiperidin-2-one

> <JCHEM_LOGP>
1.7365484350000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.311320935985247

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.637500501988956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6135438964304814

> <JCHEM_POLAR_SURFACE_AREA>
60.769999999999996

> <JCHEM_REFRACTIVITY>
83.46610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one; 3,6-dihydroxy-1-methyl-4,5-diphenylpiperidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337372 (Lansimide 2)
Download
PDB for NP0337372 (Lansimide 2)
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      -6.239  -1.684   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.239  -3.224   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.907  -3.993   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.577  -3.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.577  -1.684   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.907  -0.916   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.571  -0.914   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.907   0.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.566   0.626   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.898   1.399   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.235   0.626   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.235  -0.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.898  -1.691   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.572   1.393   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.572   2.933   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.907   3.703   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.242   2.933   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.242   1.393   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.574  -3.993   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.989  -5.531   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.243  -3.993   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.243  -0.914   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.105   0.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.105  -1.376   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.193  -2.464   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.728  -2.464   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.811  -1.376   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.811   0.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.728   1.247   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.193   1.247   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.804   0.988   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.438   0.272   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.374  -1.268   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.673  -2.094   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.605   2.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.555   3.885   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.977   5.315   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.448   5.531   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.496   4.312   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.073   2.877   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.318   2.669   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.233   0.755   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.235  -1.963   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   19                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6   22                                                  
CONECT    6    1    5    8                                                  
CONECT    7    1    9   13                                                  
CONECT    8    6   14   18                                                  
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    7   12                                                       
CONECT   14    8   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    8   17                                                       
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    4                                                            
CONECT   22    5                                                            
CONECT   23   24   30   31                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   43                                                  
CONECT   28   27   29   42                                                  
CONECT   29   28   30   41                                                  
CONECT   30   23   29   35                                                  
CONECT   31   23   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   24   33                                                       
CONECT   35   30   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   35   39                                                       
CONECT   41   29                                                            
CONECT   42   28                                                            
CONECT   43   27                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

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3D PDB for NP0337372 (Lansimide 2)
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SMILES for NP0337372 (Lansimide 2)
CN1\C=C/C2=CC=CC=C2C(C(O)C1=O)C1=CC=CC=C1.CN1C(O)C(C(C(O)C1=O)C1=CC=CC=C1)C1=CC=CC=C1
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INCHI for NP0337372 (Lansimide 2)
InChI=1/C18H19NO3.C18H17NO2/c1-19-17(21)15(13-10-6-3-7-11-13)14(16(20)18(19)22)12-8-4-2-5-9-12;1-19-12-11-13-7-5-6-10-15(13)16(17(20)18(19)21)14-8-3-2-4-9-14/h2-11,14-17,20-21H,1H3;2-12,16-17,20H,1H3/b;12-11-
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SynonymsNot Available
Chemical FormulaC36H36N2O5
Average Mass576.6930 Da
Monoisotopic Mass576.26242 Da
IUPAC Name(1Z)-5-hydroxy-3-methyl-6-phenyl-3,4,5,6-tetrahydro-3-benzazocin-4-one; 3,6-dihydroxy-1-methyl-4,5-diphenylpiperidin-2-one
Traditional Name(1Z)-5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one; 3,6-dihydroxy-1-methyl-4,5-diphenylpiperidin-2-one
CAS Registry NumberNot Available
SMILES
CN1\C=C/C2=CC=CC=C2C(C(O)C1=O)C1=CC=CC=C1.CN1C(O)C(C(C(O)C1=O)C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1/C18H19NO3.C18H17NO2/c1-19-17(21)15(13-10-6-3-7-11-13)14(16(20)18(19)22)12-8-4-2-5-9-12;1-19-12-11-13-7-5-6-10-15(13)16(17(20)18(19)21)14-8-3-2-4-9-14/h2-11,14-17,20-21H,1H3;2-12,16-17,20H,1H3/b;12-11-
InChI KeyJEXLBHFKFVMTFT-LATCQUSVNA-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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups  to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassStilbenes  
Sub ClassNot Available
Direct ParentStilbenes  
Alternative Parents
Substituents
  • Stilbene
    • 

  • Phenylpiperidine
    • 

  • Benzazocine
    • 

  • Delta-lactam
    • 

  • Piperidinone
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Piperidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Secondary alcohol
    • 

  • Lactam
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Alkanolamine
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
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
logP1.74ChemAxon
pKa (Strongest Acidic)12.64ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area60.77 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.47 m³·mol⁻¹ChemAxon
Polarizability31.45 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
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. Ji X, van der Helm D, Lakshmi V, Agarwal SK, Kapil RS: Structure of lansimide 2, a product from Clausena lansium. Acta Crystallogr C. 1992 Jun 15;48 ( Pt 6):1082-5. doi:  10.1107/s0108270191013276. [PubMed:1388941  ]