NP-MRD: Showing NP-Card for n-[(1e)-2-[(2r,3r)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine (NP0294367)

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Record Information

Version

2.0

Created at

2022-09-10 02:52:25 UTC

Updated at

2022-09-10 02:52:25 UTC

NP-MRD ID

NP0294367

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1e)-2-[(2r,3r)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine

Description

4-[(2R)-3alpha-Guanidino-6-(2-guanidinoethenyl)-2,3-dihydro-1,4-benzodioxin-2alpha-yl]pyrocatechol belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. Based on a literature review very few articles have been published on 4-[(2R)-3alpha-Guanidino-6-(2-guanidinoethenyl)-2,3-dihydro-1,4-benzodioxin-2alpha-yl]pyrocatechol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102204522D          

 28 30  0  0  1  0            999 V2000
   -4.2868    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
   -3.5724   -1.2375    0.0000 N   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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   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
    5.0013   -2.8875    0.0000 O   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 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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  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  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 19 28  1  0  0  0  0
 10 28  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    9.0226   -0.9570   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862   -0.0929   -0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2295   -0.0449   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693    1.1420   -0.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713   -1.2131    0.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821   -1.4057   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.7464    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.8591    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   -1.6511   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -1.7116   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -0.9781   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958   -0.1666    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -0.1262    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.5978    1.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    0.7493    1.1671 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3074    3.1365    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    4.1432    1.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    3.3926    0.7850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    2.7333    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -0.5718    0.6346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5050   -0.7329    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -1.2449    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898   -1.4136    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331   -1.0662   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5877   -1.2092   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930   -0.5571   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9344   -0.2066   -2.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391   -0.3842   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -1.0089   -0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036    1.8528    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    1.2532   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238   -1.9311    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211   -2.0618   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -0.1007    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -2.2369   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832   -2.3356   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    0.5020    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.9484    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    1.7509   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    5.1612    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    3.8781    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -1.3183    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -1.5308    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3569   -1.8143    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1704   -1.5820    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    0.1665   -3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    0.0102   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 30  1  0
 30 21  1  0
 21 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 14  1  0
 14 12  1  0
 12 13  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 13  8  1  0
 29 22  1  0
 12 11  1  0
  4 31  1  0
  4 32  1  0
  2  1  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 21 43  1  1
 15 39  1  1
 16 40  1  0
 18 41  1  0
 18 42  1  0
 19 20  1  0
 13 38  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 28 47  1  0
 29 48  1  0
M  END


  Mrv1652309102204522D          

 28 30  0  0  1  0            999 V2000
   -4.2868    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
   -3.5724   -1.2375    0.0000 N   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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   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
    5.0013   -2.8875    0.0000 O   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 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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  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  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 19 28  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294367

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)N\C=C\C1=CC=C2O[C@@H]([C@H](NC(N)=N)OC2=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N6O4/c19-17(20)23-6-5-9-1-4-13-14(7-9)28-16(24-18(21)22)15(27-13)10-2-3-11(25)12(26)8-10/h1-8,15-16,25-26H,(H4,19,20,23)(H4,21,22,24)/b6-5+/t15-,16-/m1/s1

> <INCHI_KEY>
POJHWMYSBBRFBZ-DOOVEFGSSA-N

> <FORMULA>
C18H20N6O4

> <MOLECULAR_WEIGHT>
384.396

> <EXACT_MASS>
384.154603148

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93938048379642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(E)-2-[(2R,3R)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine

> <JCHEM_LOGP>
0.48921880386818983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.678471098354958

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.104756756000743

> <JCHEM_PKA_STRONGEST_BASIC>
11.28980475697237

> <JCHEM_POLAR_SURFACE_AREA>
182.72

> <JCHEM_REFRACTIVITY>
122.69810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(E)-2-[(2R,3R)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  N   UNK     0      -8.002   0.000   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -6.668  -2.310   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -5.335   0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   28                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20                                                       
CONECT   28   19   10                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
4-[(2R)-3a-Guanidino-6-(2-guanidinoethenyl)-2,3-dihydro-1,4-benzodioxin-2a-yl]pyrocatechol	Generator
4-[(2R)-3Α-guanidino-6-(2-guanidinoethenyl)-2,3-dihydro-1,4-benzodioxin-2α-yl]pyrocatechol	Generator

Chemical Formula

C₁₈H₂₀N₆O₄

Average Mass

384.3960 Da

Monoisotopic Mass

384.15460 Da

IUPAC Name

N-[(E)-2-[(2R,3R)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine

Traditional Name

N-[(E)-2-[(2R,3R)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine

CAS Registry Number

Not Available

SMILES

NC(=N)N\C=C\C1=CC=C2O[C@@H]([C@H](NC(N)=N)OC2=C1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C18H20N6O4/c19-17(20)23-6-5-9-1-4-13-14(7-9)28-16(24-18(21)22)15(27-13)10-2-3-11(25)12(26)8-10/h1-8,15-16,25-26H,(H4,19,20,23)(H4,21,22,24)/b6-5+/t15-,16-/m1/s1

InChI Key

POJHWMYSBBRFBZ-DOOVEFGSSA-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 phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Phenylbenzodioxanes

Direct Parent

Phenylbenzo-1,4-dioxanes

Alternative Parents

Substituents

2-phenylbenzo-1,4-dioxane
Benzo-1,4-dioxane
Catechol
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Para-dioxin
Benzenoid
Guanidine
Oxacycle
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.49	ChemAxon
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	11.29	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	182.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	122.7 m³·mol⁻¹	ChemAxon
Polarizability	38.94 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	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

24857940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1e)-2-[(2r,3r)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine (NP0294367)

MOL for NP0294367 (n-[(1e)-2-[(2r,3r)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine)

3D MOL for NP0294367 (n-[(1e)-2-[(2r,3r)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine)

3D SDF for NP0294367 (n-[(1e)-2-[(2r,3r)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine)

3D-SDF for NP0294367 (n-[(1e)-2-[(2r,3r)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine)

PDB for NP0294367 (n-[(1e)-2-[(2r,3r)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine)

3D PDB for NP0294367 (n-[(1e)-2-[(2r,3r)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine)

SMILES for NP0294367 (n-[(1e)-2-[(2r,3r)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine)

INCHI for NP0294367 (n-[(1e)-2-[(2r,3r)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine)

Structure for NP0294367 (n-[(1e)-2-[(2r,3r)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine)

3D Structure for NP0294367 (n-[(1e)-2-[(2r,3r)-3-carbamimidamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine)