NP-MRD: Showing NP-Card for Varamine A (NP0070563)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 15:57:56 UTC

Updated at

2022-04-28 15:57:56 UTC

NP-MRD ID

NP0070563

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Varamine A

Description

Varamine A belongs to the class of organic compounds known as pyrido[2,3,4-kl]acridines. These are organic heterocyclic compounds with a structure based on the pyrido[2,3,4-kl]acridine skeleton. Varamine A is found in Lissoclinum vareau. Varamine A is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521552D          

 28 31  0  0  0  0            999 V2000
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
  8 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
  9 28  2  0  0  0  0
 17 28  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    5.9445   -2.1774   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139   -0.8710   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -0.7150    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -1.6162   -0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.4435    0.7371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    0.6565    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    0.6658   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    0.8754   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    2.1825   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    3.4502   -0.0217 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    5.1077    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    2.4120    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    3.6871    0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    4.0919    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    1.3269   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    1.5747    0.0747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016    0.5786   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437   -0.7569   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -1.0178   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    0.0334   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -0.1709   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.5012   -0.6346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -2.5783   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -3.8648   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -4.9032   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -4.6750   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -3.4068   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -2.3762   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -3.0405   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -2.1784   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610   -2.3327   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942   -0.0487   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165   -0.9091    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.1997    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    1.5721    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.1841    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.5870   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -0.1578   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    5.3287    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    5.8825   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605    5.3343   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    3.5520    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    5.1603    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    3.9857    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8710    0.7652    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163   -1.5129   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -1.6897   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -4.0042   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -5.9060   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -5.5436   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -3.3153   -0.5905 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 28  1  0
 28 27  2  0
 27 26  1  0
 26 25  2  0
 25 24  1  0
 24 23  2  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 21  8  1  0
 20 15  1  0
 20 19  1  0
 23 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 17 45  1  0
 18 46  1  0
 27 51  1  0
 26 50  1  0
 25 49  1  0
 24 48  1  0
 22 47  1  0
M  END


  Mrv1533004161521552D          

 28 31  0  0  0  0            999 V2000
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
  8 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
  9 28  2  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)NCCC1=C(SC)C(OC)=C2N=CC=C3C4=CC=CC=C4NC1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O2S/c1-4-17(26)23-11-10-15-19-18-14(13-7-5-6-8-16(13)25-19)9-12-24-20(18)21(27-2)22(15)28-3/h5-9,12,25H,4,10-11H2,1-3H3,(H,23,26)

> <INCHI_KEY>
ATGZYGBQIFBZRA-UHFFFAOYSA-N

> <FORMULA>
C22H23N3O2S

> <MOLECULAR_WEIGHT>
393.51

> <EXACT_MASS>
393.151098167

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.66861133565232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[12-methoxy-11-(methylsulfanyl)-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]ethyl}propanamide

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.649163756333333

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.10510259811282

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.710578298326837

> <JCHEM_PKA_STRONGEST_BASIC>
4.107073230025147

> <JCHEM_POLAR_SURFACE_AREA>
63.25

> <JCHEM_REFRACTIVITY>
114.06489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[12-methoxy-11-(methylsulfanyl)-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      14.670  -0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      20.005   0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      22.673  -3.850   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0      17.338  -3.850   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22    8   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   21    9   17                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃N₃O₂S

Average Mass

393.5100 Da

Monoisotopic Mass

393.15110 Da

IUPAC Name

N-{2-[12-methoxy-11-(methylsulfanyl)-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]ethyl}propanamide

Traditional Name

N-{2-[12-methoxy-11-(methylsulfanyl)-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-10-yl]ethyl}propanamide

CAS Registry Number

Not Available

SMILES

CCC(=O)NCCC1=C(SC)C(OC)=C2N=CC=C3C4=CC=CC=C4NC1=C23

InChI Identifier

InChI=1S/C22H23N3O2S/c1-4-17(26)23-11-10-15-19-18-14(13-7-5-6-8-16(13)25-19)9-12-24-20(18)21(27-2)22(15)28-3/h5-9,12,25H,4,10-11H2,1-3H3,(H,23,26)

InChI Key

ATGZYGBQIFBZRA-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
Lissoclinum vareau	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrido[2,3,4-kl]acridines. These are organic heterocyclic compounds with a structure based on the pyrido[2,3,4-kl]acridine skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Pyrido[2,3,4-kl]acridines

Alternative Parents

Substituents

Pyrido[2,3,4-kl]acridine
Diazanaphthalene
Naphthyridine
Aryl thioether
Anisole
Thiophenol ether
Alkyl aryl ether
Alkylarylthioether
Pyridine
Benzenoid
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Azacycle
Sulfenyl compound
Thioether
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Organopnictogen 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	4.46	ALOGPS
logP	3.65	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	15.71	ChemAxon
pKa (Strongest Basic)	4.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.25 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.06 m³·mol⁻¹	ChemAxon
Polarizability	43.67 Å³	ChemAxon
Number of Rings	4	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

180091

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Varamine A (NP0070563)

MOL for NP0070563 (Varamine A)

3D MOL for NP0070563 (Varamine A)

3D SDF for NP0070563 (Varamine A)

3D-SDF for NP0070563 (Varamine A)

PDB for NP0070563 (Varamine A)

3D PDB for NP0070563 (Varamine A)

SMILES for NP0070563 (Varamine A)

INCHI for NP0070563 (Varamine A)

Structure for NP0070563 (Varamine A)

3D Structure for NP0070563 (Varamine A)