NP-MRD: Showing NP-Card for 4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid (NP0146434)

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Record Information

Version

2.0

Created at

2022-09-02 01:49:56 UTC

Updated at

2022-09-02 01:49:57 UTC

NP-MRD ID

NP0146434

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid

Description

NSC136026 belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. 4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid is found in Stephania abyssinica. Based on a literature review very few articles have been published on NSC136026.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022203492D          

 31 33  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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 N   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
    1.4289    0.8250    0.0000 N   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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   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
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    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 N   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
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  2  0  0  0  0
  5 31  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    7.7137    2.9935   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541    2.4347   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    3.2525   -0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    1.1821    0.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    0.6540    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -0.3490   -0.6568 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476   -0.9204   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -1.9735   -1.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.1856   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -4.2838   -2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -3.4750    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -0.4602    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -0.9668    0.3333 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -0.5201    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -1.2376    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -0.6030    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    0.5496    1.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157    1.8226    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110    0.4414    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141    0.1136   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502    0.0075   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256    0.2346   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6915    0.1110   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7978    0.3022   -1.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7454   -0.2192   -2.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4147    0.5618    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    0.6610    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    0.4925    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    1.0324    2.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    0.5723    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    1.0817    1.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7633    4.0077    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709    2.3841    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847    3.0834   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    3.5677    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -4.0294   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -4.3731   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -5.2534   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715   -3.0719    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -2.2355    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -1.5475    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.4126    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.3539    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    2.2514    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    1.8683    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    2.6137    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -0.0578   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -0.2486   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5495    0.0156   -3.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480    0.7272    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948    0.9205    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    0.8372    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  2  2  0
  2  1  1  0
  2  3  1  0
  5 31  1  0
 31 30  2  0
 30 29  1  0
 29 28  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 26  1  0
 26 27  2  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
 28 14  1  0
 27 19  1  0
 30 12  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 16 42  1  0
 16 43  1  0
 15 40  1  0
 15 41  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
 28 52  1  0
 20 47  1  0
 21 48  1  0
 26 50  1  0
 27 51  1  0
 25 49  1  0
M  END


  Mrv1652309022203492D          

 31 33  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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 N   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
    1.4289    0.8250    0.0000 N   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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   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
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    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 N   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
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  2  0  0  0  0
  5 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146434

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(CCC1=NC2=C(N=C(C)O)N=C(N=C(C)O)N=C2N=C1)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O4/c1-11(28)22-18-16-17(25-20(26-18)23-12(2)29)21-10-14(24-16)8-9-27(3)15-6-4-13(5-7-15)19(30)31/h4-7,10H,8-9H2,1-3H3,(H,30,31)(H2,21,22,23,25,26,28,29)

> <INCHI_KEY>
QAQKBFUWWRDARC-UHFFFAOYSA-N

> <FORMULA>
C20H21N7O4

> <MOLECULAR_WEIGHT>
423.433

> <EXACT_MASS>
423.165502184

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.06853373962025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
2.712734702333333

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.829008924025769

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.315972592262037

> <JCHEM_PKA_STRONGEST_BASIC>
2.575434541997992

> <JCHEM_POLAR_SURFACE_AREA>
157.27999999999997

> <JCHEM_REFRACTIVITY>
117.6578

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      10.669  -0.000   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   19                                                       
CONECT   28   14   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   12   31                                                  
CONECT   31   30    5                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₁N₇O₄

Average Mass

423.4330 Da

Monoisotopic Mass

423.16550 Da

IUPAC Name

4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid

Traditional Name

4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid

CAS Registry Number

Not Available

SMILES

CN(CCC1=NC2=C(N=C(C)O)N=C(N=C(C)O)N=C2N=C1)C1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C20H21N7O4/c1-11(28)22-18-16-17(25-20(26-18)23-12(2)29)21-10-14(24-16)8-9-27(3)15-6-4-13(5-7-15)19(30)31/h4-7,10H,8-9H2,1-3H3,(H,30,31)(H2,21,22,23,25,26,28,29)

InChI Key

QAQKBFUWWRDARC-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Stephania abyssinica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Not Available

Direct Parent

Pteridines and derivatives

Alternative Parents

Substituents

Pteridine
Aminobenzoic acid or derivatives
Aminobenzoic acid
N-acetylarylamine
Benzoic acid
Benzoic acid or derivatives
Aniline or substituted anilines
Dialkylarylamine
N-arylamide
Tertiary aliphatic/aromatic amine
Benzoyl
Aralkylamine
Imidolactam
Benzenoid
Pyrimidine
Pyrazine
Monocyclic benzene moiety
Heteroaromatic compound
Acetamide
Amino acid
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	1.44	ALOGPS
logP	2.71	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	2.58	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	157.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.66 m³·mol⁻¹	ChemAxon
Polarizability	44.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

248818

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

282519

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid (NP0146434)

MOL for NP0146434 (4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid)

3D MOL for NP0146434 (4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid)

3D SDF for NP0146434 (4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid)

3D-SDF for NP0146434 (4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid)

PDB for NP0146434 (4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid)

3D PDB for NP0146434 (4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid)

SMILES for NP0146434 (4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid)

INCHI for NP0146434 (4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid)

Structure for NP0146434 (4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid)

3D Structure for NP0146434 (4-[(2-{2,4-bis[(1-hydroxyethylidene)amino]pteridin-6-yl}ethyl)(methyl)amino]benzoic acid)