NP-MRD: Showing NP-Card for o-Acetylcypholophine (NP0051336)

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Record Information

Version

2.0

Created at

2022-04-27 22:43:55 UTC

Updated at

2022-04-27 22:43:55 UTC

NP-MRD ID

NP0051336

Secondary Accession Numbers

None

Natural Product Identification

Common Name

o-Acetylcypholophine

Description

4-{5-[2-(3,4-Dimethoxyphenyl)ethyl]-4-methyl-1H-imidazol-2-yl}butyl acetate belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. o-Acetylcypholophine is found in Cypholophus friesianus. 4-{5-[2-(3,4-Dimethoxyphenyl)ethyl]-4-methyl-1H-imidazol-2-yl}butyl acetate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241516502D          

 26 27  0  0  0  0            999 V2000
   -8.3688    4.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8838    5.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0634    5.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784    6.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7580    5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4224    5.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    5.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    5.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    5.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    6.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    5.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    5.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    5.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    6.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    5.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    6.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    5.1702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840    4.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073    4.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7278    4.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2127    3.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0332    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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  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  1  0  0  0  0
 13 14  1  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  2  0  0  0  0
 17 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  2  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -8.0744   -0.5036   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0074   -1.1381    0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -0.6358    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364    0.5553   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737    1.1124   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    0.4673    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    1.0444    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    0.5689   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    1.2324   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    0.6754   -0.0932 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    1.6265   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    1.4218    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    1.0048   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -0.2666   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -1.3938   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -1.5221   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980   -2.5022    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815   -2.6629    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -3.2506    1.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    2.7561   -0.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    2.5571   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    3.5372   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -0.7122    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -1.2805    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -2.4787    1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -3.1404    2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9330   -1.1729   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8014   -0.1425   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4011    0.3373    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237    1.0965   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    2.0545   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    2.1396    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    0.7065    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    0.8009   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -0.5310   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    2.3926    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    0.6482    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    0.9672   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602    1.8145   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -0.4634   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070   -0.1045   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -2.3525   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688   -1.1666    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -1.7254    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746   -2.9394    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9043   -3.4690    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    3.6571   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    4.1084   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    4.2990   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    3.0645   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -1.2481    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -4.0811    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   -3.2812    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -2.4810    3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 21  2  0
 21 22  1  0
 21 20  1  0
 20 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 18  1  0
 17 19  2  0
 11 10  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 10  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 20 47  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 23 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
M  END


  Mrv1533004241516502D          

 26 27  0  0  0  0            999 V2000
   -8.3688    4.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8838    5.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0634    5.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784    6.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7580    5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4224    5.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    5.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    5.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    5.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    6.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    5.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    5.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    5.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    6.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    5.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    6.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    5.1702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840    4.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073    4.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7278    4.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2127    3.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0332    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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  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  1  0  0  0  0
 13 14  1  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  2  0  0  0  0
 17 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  2  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051336

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CCC2=C(C)NC(CCCCOC(C)=O)=N2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O4/c1-14-17(22-20(21-14)7-5-6-12-26-15(2)23)10-8-16-9-11-18(24-3)19(13-16)25-4/h9,11,13H,5-8,10,12H2,1-4H3,(H,21,22)

> <INCHI_KEY>
KKAYZKDSAIGIJC-UHFFFAOYSA-N

> <FORMULA>
C20H28N2O4

> <MOLECULAR_WEIGHT>
360.454

> <EXACT_MASS>
360.20490739

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.95523111567957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1H-imidazol-2-yl}butyl acetate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
2.8664579396666667

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.173300551820443

> <JCHEM_PKA_STRONGEST_BASIC>
7.532854466549229

> <JCHEM_POLAR_SURFACE_AREA>
73.44000000000001

> <JCHEM_REFRACTIVITY>
100.35310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1H-imidazol-2-yl}butyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -15.622   8.978   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -14.717  10.223   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -13.185  10.063   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.280  11.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.748  11.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.122   9.741   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.590   9.580   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.685  10.825   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.153  10.664   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.123  11.809   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.716  11.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.382  11.953   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.049  11.183   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.285  11.953   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.619  11.183   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.952  11.953   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.286  11.183   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.620  11.953   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.286   9.643   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -3.877   9.651   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -5.383   9.331   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.010   7.924   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.027   8.495   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.559   8.656   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -13.464   7.410   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -14.995   7.571   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   11   21                                                       
CONECT   21   20    9   22                                                  
CONECT   22   21                                                            
CONECT   23    6   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
4-{5-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1H-imidazol-2-yl}butyl acetic acid	Generator

Chemical Formula

C₂₀H₂₈N₂O₄

Average Mass

360.4540 Da

Monoisotopic Mass

360.20491 Da

IUPAC Name

4-{4-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1H-imidazol-2-yl}butyl acetate

Traditional Name

4-{4-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1H-imidazol-2-yl}butyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CCC2=C(C)NC(CCCCOC(C)=O)=N2)C=C1OC

InChI Identifier

InChI=1S/C20H28N2O4/c1-14-17(22-20(21-14)7-5-6-12-26-15(2)23)10-8-16-9-11-18(24-3)19(13-16)25-4/h9,11,13H,5-8,10,12H2,1-4H3,(H,21,22)

InChI Key

KKAYZKDSAIGIJC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cypholophus friesianus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

Dimethoxybenzene
O-dimethoxybenzene
2,4,5-trisubstituted-imidazole
Phenoxy compound
Anisole
Phenol ether
Trisubstituted imidazole
Alkyl aryl ether
Azole
Imidazole
Heteroaromatic compound
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:7670 )

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	3.94	ALOGPS
logP	2.87	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	15.17	ChemAxon
pKa (Strongest Basic)	7.53	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	100.35 m³·mol⁻¹	ChemAxon
Polarizability	41.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00002309

Chemspider ID

Not Available

KEGG Compound ID

C10564

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442839

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for o-Acetylcypholophine (NP0051336)

MOL for NP0051336 (o-Acetylcypholophine)

3D MOL for NP0051336 (o-Acetylcypholophine)

3D SDF for NP0051336 (o-Acetylcypholophine)

3D-SDF for NP0051336 (o-Acetylcypholophine)

PDB for NP0051336 (o-Acetylcypholophine)

3D PDB for NP0051336 (o-Acetylcypholophine)

SMILES for NP0051336 (o-Acetylcypholophine)

INCHI for NP0051336 (o-Acetylcypholophine)

Structure for NP0051336 (o-Acetylcypholophine)

3D Structure for NP0051336 (o-Acetylcypholophine)