NP-MRD: Showing NP-Card for Scolopendrine (NP0068525)

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Record Information

Version

2.0

Created at

2022-04-28 13:48:00 UTC

Updated at

2022-04-28 13:48:00 UTC

NP-MRD ID

NP0068525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scolopendrine

Description

SCHEMBL4209465 belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Scolopendrine is found in Scolopendra subspinipes and Scolopendra subspinipes mutilans(centipede). SCHEMBL4209465 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514522D          

 28 30  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
  5 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.5598   -1.2335   -2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -0.3619   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -0.2008   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279   -0.9019    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -0.7200    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -1.4544    1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -0.6740    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.0546    2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    0.6896    2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    0.8187    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    1.5541    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    1.6421   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    2.3699   -0.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123    3.0499   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    1.0291   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096    1.1518   -3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    0.3181   -1.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    0.2103   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -0.5336    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -1.1321   -0.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -2.7128   -1.4443 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1641   -3.4075   -0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -3.4542   -1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -2.6933   -2.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    0.2113    2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    0.9160    1.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986    0.7381    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    1.4436    0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -1.7401   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -0.6053   -3.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -1.9503   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -1.6349   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.4302    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -1.7164    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -0.1447    3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    1.1761    3.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    2.0300    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    4.0550    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368    3.1538   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.4000    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    1.0590   -3.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -3.5581   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    0.3865    3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888    1.6435    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3218    1.2678   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 24  1  0
 21 22  2  0
 21 23  2  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 19  7  1  0
 18 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 28 45  1  0
M  END


  Mrv1533004251514522D          

 28 30  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
  5 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC2=CC=C3C=C(OC)C(O)=NC3=C2OS(O)(=O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO8S/c1-25-14-8-10(3-6-13(14)20)7-12-5-4-11-9-15(26-2)18(21)19-16(11)17(12)27-28(22,23)24/h3-6,8-9,20H,7H2,1-2H3,(H,19,21)(H,22,23,24)

> <INCHI_KEY>
GAQLINTXWPLDAX-UHFFFAOYSA-N

> <FORMULA>
C18H17NO8S

> <MOLECULAR_WEIGHT>
407.39

> <EXACT_MASS>
407.067487685

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.3451594870902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methoxyquinolin-8-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.9761044123766253

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.070411554977536

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4102329218748624

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2046622676130746

> <JCHEM_POLAR_SURFACE_AREA>
135.41

> <JCHEM_REFRACTIVITY>
98.89089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methoxyquinolin-8-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0       1.334  -5.390   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0       2.104  -6.724   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.564  -4.056   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   10   19                                                  
CONECT   19   18    7   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    5   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    3   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₇NO₈S

Average Mass

407.3900 Da

Monoisotopic Mass

407.06749 Da

IUPAC Name

{2-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methoxyquinolin-8-yl}oxidanesulfonic acid

Traditional Name

{2-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methoxyquinolin-8-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2=CC=C3C=C(OC)C(O)=NC3=C2OS(O)(=O)=O)=CC=C1O

InChI Identifier

InChI=1S/C18H17NO8S/c1-25-14-8-10(3-6-13(14)20)7-12-5-4-11-9-15(26-2)18(21)19-16(11)17(12)27-28(22,23)24/h3-6,8-9,20H,7H2,1-2H3,(H,19,21)(H,22,23,24)

InChI Key

GAQLINTXWPLDAX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scolopendra subspinipes	LOTUS Database	35616633
Scolopendra subspinipes mutilans(centipede)	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Arylsulfate
Dihydroquinoline
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyridinone
Sulfate-ester
Sulfuric acid monoester
Sulfuric acid ester
Pyridine
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Organic sulfuric acid or derivatives
Lactam
Azacycle
Ether
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.69	ALOGPS
logP	0.98	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-0.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	135.41 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.89 m³·mol⁻¹	ChemAxon
Polarizability	39.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11047813

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Scolopendrine (NP0068525)

MOL for NP0068525 (Scolopendrine)

3D MOL for NP0068525 (Scolopendrine)

3D SDF for NP0068525 (Scolopendrine)

3D-SDF for NP0068525 (Scolopendrine)

PDB for NP0068525 (Scolopendrine)

3D PDB for NP0068525 (Scolopendrine)

SMILES for NP0068525 (Scolopendrine)

INCHI for NP0068525 (Scolopendrine)

Structure for NP0068525 (Scolopendrine)

3D Structure for NP0068525 (Scolopendrine)