NP-MRD: Showing NP-Card for n-{4-[(4s)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3h-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid (NP0261081)

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Record Information

Version

2.0

Created at

2022-09-08 03:25:57 UTC

Updated at

2022-09-08 03:25:57 UTC

NP-MRD ID

NP0261081

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{4-[(4s)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3h-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid

Description

CHEMBL4527956 belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. n-{4-[(4s)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3h-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid is found in Pseudoalteromonas piscicida. Based on a literature review very few articles have been published on CHEMBL4527956.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205252D          

 28 30  0  0  1  0            999 V2000
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   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
    0.7145   -2.8875    0.0000 C   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
    1.5152   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -1.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -2.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112   -3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467   -3.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -3.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -3.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
  8 20  1  0  0  0  0
  2 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.1707    2.2402   -0.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    1.4564    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    1.1953    1.4449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    1.7215    2.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    0.7193    3.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -0.4766    2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -0.0074    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.1630    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6346   -2.2112    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -1.8506    1.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401   -1.0493    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -0.4515   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    0.6570   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    1.2698   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8114    0.7917   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819   -0.2960   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1450   -0.7740   -0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7342   -0.9248   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100   -2.0035    0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -0.7648   -0.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    0.9408   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772    1.2430   -1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733    0.7503   -2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286   -0.0283   -1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008   -0.3324   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -1.1284   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    0.1540    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -0.1253    1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    1.9254   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    2.5529    2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    2.1951    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158    1.2288    3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    0.4069    3.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.9887    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -1.1674    2.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    0.5638    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.6600    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -1.6664   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -3.2140    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -2.2797    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308    1.0235   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987    2.1285   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7204    1.2451   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2118   -1.5765    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705   -2.5077    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -0.3508   -1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    1.8558   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.0074   -3.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912   -0.4156   -2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0690   -1.4870   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257   -0.6915    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 20  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 20  8  1  0
 18 12  1  0
 27 21  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
 20 46  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 28 51  1  0
M  END


  Mrv1652309082205252D          

 28 30  0  0  1  0            999 V2000
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   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
    0.7145   -2.8875    0.0000 C   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
    1.5152   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -1.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -2.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112   -3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467   -3.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -3.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -3.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
  8 20  1  0  0  0  0
  2 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261081

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=NCCCC[C@H]1CN=C(N1)C1=CC=CC(O)=C1O)C1=CC=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O5/c24-15-8-3-6-13(17(15)26)19-22-11-12(23-19)5-1-2-10-21-20(28)14-7-4-9-16(25)18(14)27/h3-4,6-9,12,24-27H,1-2,5,10-11H2,(H,21,28)(H,22,23)/t12-/m0/s1

> <INCHI_KEY>
SFLDBSNOISLFEG-LBPRGKRZSA-N

> <FORMULA>
C20H23N3O5

> <MOLECULAR_WEIGHT>
385.42

> <EXACT_MASS>
385.163770853

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.19183041096109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(5S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1H-imidazol-5-yl]butyl}-2,3-dihydroxybenzene-1-carboximidic acid

> <JCHEM_LOGP>
2.612085485789191

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.640294546320751

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.161261205268719

> <JCHEM_PKA_STRONGEST_BASIC>
7.746411224659764

> <JCHEM_POLAR_SURFACE_AREA>
137.9

> <JCHEM_REFRACTIVITY>
105.30849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3H-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.828  -3.088   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.335  -2.768   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.105  -4.102   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.636  -4.263   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.541  -3.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.073  -3.178   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.699  -4.585   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.794  -5.831   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.421  -7.238   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.263  -5.670   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.357  -6.916   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       4.074  -5.246   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   12   19                                                  
CONECT   19   18                                                            
CONECT   20   11    8                                                       
CONECT   21    2   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21   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

C₂₀H₂₃N₃O₅

Average Mass

385.4200 Da

Monoisotopic Mass

385.16377 Da

IUPAC Name

N-{4-[(5S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1H-imidazol-5-yl]butyl}-2,3-dihydroxybenzene-1-carboximidic acid

Traditional Name

N-{4-[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3H-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

OC(=NCCCC[C@H]1CN=C(N1)C1=CC=CC(O)=C1O)C1=CC=CC(O)=C1O

InChI Identifier

InChI=1S/C20H23N3O5/c24-15-8-3-6-13(17(15)26)19-22-11-12(23-19)5-1-2-10-21-20(28)14-7-4-9-16(25)18(14)27/h3-4,6-9,12,24-27H,1-2,5,10-11H2,(H,21,28)(H,22,23)/t12-/m0/s1

InChI Key

SFLDBSNOISLFEG-LBPRGKRZSA-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
Pseudoalteromonas piscicida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Imidolactam
Monocyclic benzene moiety
2-imidazoline
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboximidic acid derivative
Carboximidic acid
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.61	ChemAxon
pKa (Strongest Acidic)	7.16	ChemAxon
pKa (Strongest Basic)	7.75	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	137.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.31 m³·mol⁻¹	ChemAxon
Polarizability	41.19 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

78440597

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590192

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{4-[(4s)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3h-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid (NP0261081)

MOL for NP0261081 (n-{4-[(4s)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3h-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid)

3D MOL for NP0261081 (n-{4-[(4s)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3h-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid)

3D SDF for NP0261081 (n-{4-[(4s)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3h-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid)

3D-SDF for NP0261081 (n-{4-[(4s)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3h-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid)

PDB for NP0261081 (n-{4-[(4s)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3h-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid)

3D PDB for NP0261081 (n-{4-[(4s)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3h-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid)

SMILES for NP0261081 (n-{4-[(4s)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3h-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid)

INCHI for NP0261081 (n-{4-[(4s)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3h-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid)

Structure for NP0261081 (n-{4-[(4s)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3h-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid)

3D Structure for NP0261081 (n-{4-[(4s)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-3h-imidazol-4-yl]butyl}-2,3-dihydroxybenzenecarboximidic acid)