NP-MRD: Showing NP-Card for n-[2-(4-{[(3s,4e)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid (NP0153210)

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Record Information

Version

2.0

Created at

2022-09-02 09:49:42 UTC

Updated at

2022-09-02 09:49:42 UTC

NP-MRD ID

NP0153210

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(4-{[(3s,4e)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid

Description

N-[2-(4-{[(3S,4E)-3-hydroxy-3,7-dimethylocta-4,6-dien-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. Based on a literature review very few articles have been published on N-[2-(4-{[(3S,4E)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022211492D          

 29 30  0  0  1  0            999 V2000
   -4.2868    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
   -2.8579    1.6500    0.0000 C   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
   -2.8579    0.0000    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
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
  2  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  6  0  0  0
  7  9  1  6  0  0  0
  7 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 13 29  1  0  0  0  0
M  END

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
    8.1049   -0.5561    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266   -1.3428   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4411   -2.0985   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -1.3971   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -0.6473    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -0.6397   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    0.1374    0.8783 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8029   -0.5355    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.2584    2.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    1.5055    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    2.3633    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031    2.0450    1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    1.9029    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    1.5394    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769    1.3797    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    1.5719   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    1.3964   -1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871   -0.0792   -2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -0.8860   -1.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351   -1.3806   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420   -2.2442    0.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0677   -1.2143    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6239   -1.8820    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650   -1.7510    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8046   -0.9828    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2517   -0.3335   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050   -0.4441   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    1.9292   -1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    2.0923   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1540   -0.8526    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669   -0.7494    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307    0.5363    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280   -2.4708   -2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8942   -2.9318   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2855   -1.4175   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380   -1.9897   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -0.0707    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -1.2239   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.1619    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -0.4613    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -1.6436    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    1.1036    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307    1.4543   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    1.9939    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4161    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    2.5536    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    1.3892    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    1.0948    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    2.0642   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179    1.6466   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869   -0.1969   -2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.2015   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575   -1.7813    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780   -2.5009    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3848   -2.2764    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8704   -0.8716    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8544    0.2979   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140    0.0837   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    2.0802   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584    2.3808   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 16 28  1  0
 28 29  2  0
 29 13  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
M  END


  Mrv1652309022211492D          

 29 30  0  0  1  0            999 V2000
   -4.2868    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
   -2.8579    1.6500    0.0000 C   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
   -2.8579    0.0000    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
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
  2  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  6  0  0  0
  7  9  1  6  0  0  0
  7 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153210

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C\C=C\[C@@](C)(O)CCOC1=CC=C(CCN=C(O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO3/c1-20(2)8-7-16-25(3,28)17-19-29-23-13-11-21(12-14-23)15-18-26-24(27)22-9-5-4-6-10-22/h4-14,16,28H,15,17-19H2,1-3H3,(H,26,27)/b16-7+/t25-/m1/s1

> <INCHI_KEY>
LDJGFVIFCPBTNK-ZLSCPPGSSA-N

> <FORMULA>
C25H31NO3

> <MOLECULAR_WEIGHT>
393.527

> <EXACT_MASS>
393.230393862

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.14153780908547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-{[(3S,4E)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.321292588

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.60233931979499

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.344698590799945

> <JCHEM_PKA_STRONGEST_BASIC>
4.984882080518025

> <JCHEM_POLAR_SURFACE_AREA>
62.05

> <JCHEM_REFRACTIVITY>
121.28850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(4-{[(3S,4E)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.771  -3.644   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.231  -0.976   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.667 -13.860   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+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    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   16   29                                                       
CONECT   29   28   13                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
N-[2-(4-{[(3S,4E)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidate	Generator

Chemical Formula

C₂₅H₃₁NO₃

Average Mass

393.5270 Da

Monoisotopic Mass

393.23039 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=C\C=C\[C@@](C)(O)CCOC1=CC=C(CCN=C(O)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C25H31NO3/c1-20(2)8-7-16-25(3,28)17-19-29-23-13-11-21(12-14-23)15-18-26-24(27)22-9-5-4-6-10-22/h4-14,16,28H,15,17-19H2,1-3H3,(H,26,27)/b16-7+/t25-/m1/s1

InChI Key

LDJGFVIFCPBTNK-ZLSCPPGSSA-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 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
Tertiary alcohol
Carboximidic acid
Carboximidic acid derivative
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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

163195255

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-(4-{[(3s,4e)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid (NP0153210)

MOL for NP0153210 (n-[2-(4-{[(3s,4e)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D MOL for NP0153210 (n-[2-(4-{[(3s,4e)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D SDF for NP0153210 (n-[2-(4-{[(3s,4e)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D-SDF for NP0153210 (n-[2-(4-{[(3s,4e)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

PDB for NP0153210 (n-[2-(4-{[(3s,4e)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D PDB for NP0153210 (n-[2-(4-{[(3s,4e)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

SMILES for NP0153210 (n-[2-(4-{[(3s,4e)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

INCHI for NP0153210 (n-[2-(4-{[(3s,4e)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

Structure for NP0153210 (n-[2-(4-{[(3s,4e)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)

3D Structure for NP0153210 (n-[2-(4-{[(3s,4e)-3-hydroxy-3,7-dimethylocta-4,6-dien-1-yl]oxy}phenyl)ethyl]benzenecarboximidic acid)