NP-MRD: Showing NP-Card for (3r,8s,11ar,11br)-5-[(3r)-3-amino-3-carboxypropyl]-8-hydroxy-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid (NP0320019)

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Record Information

Version

2.0

Created at

2022-09-11 21:21:51 UTC

Updated at

2022-09-11 21:21:51 UTC

NP-MRD ID

NP0320019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,8s,11ar,11br)-5-[(3r)-3-amino-3-carboxypropyl]-8-hydroxy-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid

Description

(3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-1H,2H,3H,8H,9H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group. Based on a literature review very few articles have been published on (3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-1H,2H,3H,8H,9H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112223212D          

 25 27  0  0  1  0            999 V2000
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  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
    2.8579    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
    2.1434   -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
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000   -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  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
    1.4289    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 22  1  0  0  0  0
 14 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    4.0452    2.6187    0.8635 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    1.4558    0.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6944    0.8527   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    0.4271    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.1455    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -1.4137    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -1.9339    0.8052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -3.3061    1.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4423   -3.6059    2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -3.5128    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -3.3249   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296   -2.1150   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -1.1853    0.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2589   -0.1065   -0.7394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3117    0.7971   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    2.1835   -1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    2.7670   -0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8388    4.1673   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    4.5234   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    5.0964   -0.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    1.9063    0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    0.6605    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    0.3792    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973    0.4657    1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305   -0.7964   -0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    3.4486    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    2.8322    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    1.7459   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -0.0261   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    1.6136   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.3509    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    1.2362    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -2.0440    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -3.9585    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -4.1743    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -4.5349    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   -2.7248    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -4.2291   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   -3.3918   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -2.3789   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124   -1.4872   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -0.7438    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -0.6133   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115    0.9760   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952    0.4154   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039    2.0621   -2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    2.7593   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613    2.7772    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    5.4196   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -1.4832   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 21  1  0
 21 22  2  0
 17 18  1  0
 18 20  1  0
 18 19  2  0
  2 23  1  0
 23 25  1  0
 23 24  2  0
 22  5  1  0
 13  7  1  0
 22 14  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  6
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  6
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  1
 14 43  1  6
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  1
 20 49  1  0
 25 50  1  0
M  END


  Mrv1652309112223212D          

 25 27  0  0  1  0            999 V2000
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  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
    2.8579    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
    2.1434   -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
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000   -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  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
    1.4289    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 22  1  0  0  0  0
 14 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@H](CCC1=CN2[C@@H](O)CCC[C@@H]2[C@H]2CC[C@@H](N=C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O5/c18-11(16(22)23)6-4-9-8-20-13(2-1-3-14(20)21)10-5-7-12(17(24)25)19-15(9)10/h8,10-14,21H,1-7,18H2,(H,22,23)(H,24,25)/t10-,11-,12-,13-,14+/m1/s1

> <INCHI_KEY>
QZIKSFZYBSPTFJ-KSTCHIGDSA-N

> <FORMULA>
C17H25N3O5

> <MOLECULAR_WEIGHT>
351.403

> <EXACT_MASS>
351.179420917

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.93728593723226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-1H,2H,3H,8H,9H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid

> <JCHEM_LOGP>
-4.310085483588596

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.4042592624412444

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.679594892349603

> <JCHEM_PKA_STRONGEST_BASIC>
9.52983994392965

> <JCHEM_POLAR_SURFACE_AREA>
136.45

> <JCHEM_REFRACTIVITY>
88.84259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-1H,2H,3H,8H,9H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21    5   14                                                  
CONECT   23    2   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
(3R,8S,11AR,11BR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-1H,2H,3H,8H,9H,10H,11H,11ah,11BH-pyrido[2,1-F]1,6-naphthyridine-3-carboxylate	Generator

Chemical Formula

C₁₇H₂₅N₃O₅

Average Mass

351.4030 Da

Monoisotopic Mass

351.17942 Da

IUPAC Name

(3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-1H,2H,3H,8H,9H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid

Traditional Name

(3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-1H,2H,3H,8H,9H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

N[C@H](CCC1=CN2[C@@H](O)CCC[C@@H]2[C@H]2CC[C@@H](N=C12)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C17H25N3O5/c18-11(16(22)23)6-4-9-8-20-13(2-1-3-14(20)21)10-5-7-12(17(24)25)19-15(9)10/h8,10-14,21H,1-7,18H2,(H,22,23)(H,24,25)/t10-,11-,12-,13-,14+/m1/s1

InChI Key

QZIKSFZYBSPTFJ-KSTCHIGDSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridine carboxylic acids and derivatives

Alternative Parents

Substituents

Naphthyridine carboxylic acid
Alpha-amino acid
Alpha-amino acid or derivatives
D-alpha-amino acid
Heterocyclic fatty acid
Hydroxy fatty acid
Tetrahydropyridine
Dicarboxylic acid or derivatives
Fatty acyl
Piperidine
Amino acid or derivatives
Amino acid
Ketimine
Alkanolamine
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Imine
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Amine
Primary aliphatic amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-4.3	ChemAxon
pKa (Strongest Acidic)	1.68	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.84 m³·mol⁻¹	ChemAxon
Polarizability	36.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162895628

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,8s,11ar,11br)-5-[(3r)-3-amino-3-carboxypropyl]-8-hydroxy-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid (NP0320019)

MOL for NP0320019 ((3r,8s,11ar,11br)-5-[(3r)-3-amino-3-carboxypropyl]-8-hydroxy-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid)

3D MOL for NP0320019 ((3r,8s,11ar,11br)-5-[(3r)-3-amino-3-carboxypropyl]-8-hydroxy-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid)

3D SDF for NP0320019 ((3r,8s,11ar,11br)-5-[(3r)-3-amino-3-carboxypropyl]-8-hydroxy-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid)

3D-SDF for NP0320019 ((3r,8s,11ar,11br)-5-[(3r)-3-amino-3-carboxypropyl]-8-hydroxy-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid)

PDB for NP0320019 ((3r,8s,11ar,11br)-5-[(3r)-3-amino-3-carboxypropyl]-8-hydroxy-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid)

3D PDB for NP0320019 ((3r,8s,11ar,11br)-5-[(3r)-3-amino-3-carboxypropyl]-8-hydroxy-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid)

SMILES for NP0320019 ((3r,8s,11ar,11br)-5-[(3r)-3-amino-3-carboxypropyl]-8-hydroxy-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid)

INCHI for NP0320019 ((3r,8s,11ar,11br)-5-[(3r)-3-amino-3-carboxypropyl]-8-hydroxy-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid)

Structure for NP0320019 ((3r,8s,11ar,11br)-5-[(3r)-3-amino-3-carboxypropyl]-8-hydroxy-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid)

3D Structure for NP0320019 ((3r,8s,11ar,11br)-5-[(3r)-3-amino-3-carboxypropyl]-8-hydroxy-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3-carboxylic acid)