NP-MRD: Showing NP-Card for Acidissiminol epoxide (NP0084796)

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Record Information

Version

2.0

Created at

2022-04-29 05:26:35 UTC

Updated at

2022-04-29 05:26:35 UTC

NP-MRD ID

NP0084796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acidissiminol epoxide

Description

N-[2-(4-{[5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Acidissiminol epoxide is found in Limonia acidissima. N-[2-(4-{[5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161523292D          

 30 32  0  0  0  0            999 V2000
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    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
   -4.2868   -3.3000    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   -3.3000    0.0000 C   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   -2.0625    0.0000 C   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   -2.0625    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   -2.0625    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
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    2.8579   -0.8250    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
    3.5724   -2.0625    0.0000 C   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   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6842   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5060   -3.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0328   -2.9648    0.0000 C   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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 22  1  0  0  0  0
  2 23  1  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
   -4.1916   -1.0960   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -0.8237    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773   -0.0964    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    0.4519    1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -0.0896    2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    0.2202    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    1.0694    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    1.3860    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    0.8482    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    1.1853    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025    0.1508   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8827    0.3956   -0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336   -0.4495   -1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780   -1.4226   -1.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122   -0.1940   -1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6756    0.8402   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    1.0465   -1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5662    0.1733   -2.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   -0.8843   -3.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432   -1.0406   -2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -0.0019    2.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -0.3125    2.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7218   -1.3471    1.9774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6666   -2.7625    2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033   -0.8626    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2558   -1.1800   -0.0275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4720   -0.6898   -0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3430   -0.0799   -1.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8543   -0.4519   -2.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    1.3146   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -1.8829   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -0.1834   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -1.4894   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    0.1370    3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    1.5782    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    0.2222    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    1.4998    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    2.0530   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225    2.2022    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319    1.1209    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    0.1843   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559   -0.8620    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393    1.2099   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465    1.5259   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5901    1.8555   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733    0.3397   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3064   -1.5553   -3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9693   -1.8786   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -0.4202    2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -0.9811    3.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565   -1.0794    3.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2499   -3.1476    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0949    0.2212    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8197   -1.3440    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177   -2.2402   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6704   -0.6438   -3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2210   -1.3630   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927    0.3900   -2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325    1.2325   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8177    1.6099    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341    2.0209   -1.3469 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  2  0
  2 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 22  6  1  0
 28 26  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  1
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  6
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
M  END


  Mrv1533004161523292D          

 30 32  0  0  0  0            999 V2000
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    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
   -4.2868   -3.3000    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   -3.3000    0.0000 C   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   -2.0625    0.0000 C   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   -2.0625    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   -2.0625    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
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    2.8579   -0.8250    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
    3.5724   -2.0625    0.0000 C   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   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6842   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5060   -3.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0328   -2.9648    0.0000 C   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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 22  1  0  0  0  0
  2 23  1  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=CCOC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO4/c1-18(22(27)17-23-25(2,3)30-23)14-16-29-21-11-9-19(10-12-21)13-15-26-24(28)20-7-5-4-6-8-20/h4-12,14,22-23,27H,13,15-17H2,1-3H3,(H,26,28)

> <INCHI_KEY>
QQKKFVXSQXUHPI-UHFFFAOYSA-N

> <FORMULA>
C25H31NO4

> <MOLECULAR_WEIGHT>
409.526

> <EXACT_MASS>
409.225308482

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.59371106792389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-{[5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzamide

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.641645286

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.129151951284602

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.401592878917214

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8393014263373139

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
119.09410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(4-{[5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -15.440  -8.264   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -16.210  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -17.745  -7.064   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.861  -5.534   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    9   22                                                       
CONECT   22   21    6                                                       
CONECT   23    2   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   28                                                       
CONECT   28   27   26   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
N-[2-(4-{[5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzenecarboximidate	Generator

Chemical Formula

C₂₅H₃₁NO₄

Average Mass

409.5260 Da

Monoisotopic Mass

409.22531 Da

IUPAC Name

N-[2-(4-{[5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzamide

Traditional Name

N-[2-(4-{[5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzamide

CAS Registry Number

Not Available

SMILES

CC(=CCOC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC1OC1(C)C

InChI Identifier

InChI=1S/C25H31NO4/c1-18(22(27)17-23-25(2,3)30-23)14-16-29-21-11-9-19(10-12-21)13-15-26-24(28)20-7-5-4-6-8-20/h4-12,14,22-23,27H,13,15-17H2,1-3H3,(H,26,28)

InChI Key

QQKKFVXSQXUHPI-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
Limonia acidissima	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Alcohol
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	3.74	ALOGPS
logP	3.64	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.4	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.09 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	119.09 m³·mol⁻¹	ChemAxon
Polarizability	47.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

536788

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Acidissiminol epoxide (NP0084796)

MOL for NP0084796 (Acidissiminol epoxide)

3D MOL for NP0084796 (Acidissiminol epoxide)

3D SDF for NP0084796 (Acidissiminol epoxide)

3D-SDF for NP0084796 (Acidissiminol epoxide)

PDB for NP0084796 (Acidissiminol epoxide)

3D PDB for NP0084796 (Acidissiminol epoxide)

SMILES for NP0084796 (Acidissiminol epoxide)

INCHI for NP0084796 (Acidissiminol epoxide)

Structure for NP0084796 (Acidissiminol epoxide)

3D Structure for NP0084796 (Acidissiminol epoxide)