NP-MRD: Showing NP-Card for (3r,4e,6e)-7-{[(2s)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-c-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid (NP0292414)

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Record Information

Version

2.0

Created at

2022-09-09 23:56:27 UTC

Updated at

2022-09-09 23:56:27 UTC

NP-MRD ID

NP0292414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4e,6e)-7-{[(2s)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-c-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid

Description

(3R,4E,6E)-8-Oxo-8-[[(S)-1-(4-hydroxybenzyl)-2-hydroxyethyl]amino]-3,5-dimethyl-4,6-octadienoic acid belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. (3r,4e,6e)-7-{[(2s)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-c-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid is found in Cordyceps farinosa. Based on a literature review very few articles have been published on (3R,4E,6E)-8-Oxo-8-[[(S)-1-(4-hydroxybenzyl)-2-hydroxyethyl]amino]-3,5-dimethyl-4,6-octadienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201562D          

 25 25  0  0  1  0            999 V2000
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  2  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 O   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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 O   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   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  1  4  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

     RDKit          3D

 50 50  0  0  0  0  0  0  0  0999 V2000
   -3.9230   -1.6141   -1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467   -0.7444   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -0.8569   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066   -1.7032   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299   -1.7312   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   -2.6159   -1.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -0.9228    0.1874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -0.8829    0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4183   -0.4609    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -0.3845    2.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    0.0804   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601    0.2483   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    1.2505    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    1.4528    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115    0.6374    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    0.8472    0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588   -0.3629   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999   -0.5751   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275    0.1248    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480    0.3883    0.1239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3041   -0.6462   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174    1.8057   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7276    2.8147    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    2.7299   -0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051    3.9235    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -1.7927   -2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -2.6378   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292   -1.1336   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.2011    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -2.4020   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -2.9139   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -1.9201    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -1.1660    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    0.5452    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    0.2989    3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    1.0480   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -0.3152   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    1.9122    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970    2.2558    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0308    1.4782   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599   -1.0293   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -1.3708   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    0.7139    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6071    0.4956    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7762   -0.4821   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580   -1.6596   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2440   -0.5747    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6997    2.0537    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7298    1.8632   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0942    4.1319    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 22  1  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
 20 19  1  0
 19  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 20 44  1  1
 22 48  1  0
 22 49  1  0
 25 50  1  0
 19 43  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  1
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
M  END


  Mrv1652309102201562D          

 25 25  0  0  1  0            999 V2000
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  2  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 O   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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 O   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   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  1  4  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC(O)=O)\C=C(/C)\C=C\C(O)=N[C@H](CO)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO5/c1-13(9-14(2)10-19(24)25)3-8-18(23)20-16(12-21)11-15-4-6-17(22)7-5-15/h3-9,14,16,21-22H,10-12H2,1-2H3,(H,20,23)(H,24,25)/b8-3+,13-9+/t14-,16-/m0/s1

> <INCHI_KEY>
PWIPPVISROQJBU-IXOAKNKVSA-N

> <FORMULA>
C19H25NO5

> <MOLECULAR_WEIGHT>
347.411

> <EXACT_MASS>
347.173272909

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.321573824626086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4E,6E)-7-{[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid

> <JCHEM_LOGP>
2.4373116959959247

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.3164392287829685

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.561023669450328

> <JCHEM_PKA_STRONGEST_BASIC>
3.84358034576981

> <JCHEM_POLAR_SURFACE_AREA>
110.35000000000001

> <JCHEM_REFRACTIVITY>
97.53309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4E,6E)-7-{[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid

> <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  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    2   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Value	Source
(3R,4E,6E)-8-oxo-8-[[(S)-1-(4-Hydroxybenzyl)-2-hydroxyethyl]amino]-3,5-dimethyl-4,6-octadienoate	Generator

Chemical Formula

C₁₉H₂₅NO₅

Average Mass

347.4110 Da

Monoisotopic Mass

347.17327 Da

IUPAC Name

(3R,4E,6E)-7-{[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid

Traditional Name

(3R,4E,6E)-7-{[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC(O)=O)\C=C(/C)\C=C\C(O)=N[C@H](CO)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C19H25NO5/c1-13(9-14(2)10-19(24)25)3-8-18(23)20-16(12-21)11-15-4-6-17(22)7-5-15/h3-9,14,16,21-22H,10-12H2,1-2H3,(H,20,23)(H,24,25)/b8-3+,13-9+/t14-,16-/m0/s1

InChI Key

PWIPPVISROQJBU-IXOAKNKVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cordyceps farinosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Medium-chain fatty acid
Amino fatty acid
1-hydroxy-2-unsubstituted benzenoid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Phenol
Fatty acyl
Fatty acid
Unsaturated fatty acid
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary 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
logP	2.44	ChemAxon
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	3.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.35 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	97.53 m³·mol⁻¹	ChemAxon
Polarizability	37.32 Å³	ChemAxon
Number of Rings	1	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

Not Available

Chemspider ID

28286711

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44225659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4e,6e)-7-{[(2s)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-c-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid (NP0292414)

MOL for NP0292414 ((3r,4e,6e)-7-{[(2s)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-c-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid)

3D MOL for NP0292414 ((3r,4e,6e)-7-{[(2s)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-c-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid)

3D SDF for NP0292414 ((3r,4e,6e)-7-{[(2s)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-c-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid)

3D-SDF for NP0292414 ((3r,4e,6e)-7-{[(2s)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-c-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid)

PDB for NP0292414 ((3r,4e,6e)-7-{[(2s)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-c-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid)

3D PDB for NP0292414 ((3r,4e,6e)-7-{[(2s)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-c-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid)

SMILES for NP0292414 ((3r,4e,6e)-7-{[(2s)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-c-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid)

INCHI for NP0292414 ((3r,4e,6e)-7-{[(2s)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-c-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid)

Structure for NP0292414 ((3r,4e,6e)-7-{[(2s)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-c-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid)

3D Structure for NP0292414 ((3r,4e,6e)-7-{[(2s)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-c-hydroxycarbonimidoyl}-3,5-dimethylhepta-4,6-dienoic acid)