NP-MRD: Showing NP-Card for (3s)-3-[(1s,4e,5r)-4-(2-carboxyethylidene)-5-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid (NP0170564)

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Record Information

Version

2.0

Created at

2022-09-03 06:45:46 UTC

Updated at

2022-09-03 06:45:46 UTC

NP-MRD ID

NP0170564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-3-[(1s,4e,5r)-4-(2-carboxyethylidene)-5-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid

Description

Youssoufene A1 belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. (3s)-3-[(1s,4e,5r)-4-(2-carboxyethylidene)-5-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid was first documented in 2020 (PMID: 31891272). Based on a literature review very few articles have been published on Youssoufene A1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032208452D          

 40 41  0  0  1  0            999 V2000
    3.5724    2.0625    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    0.8250    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -1.2375    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  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  1  6  0  0  0
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 21 16  1  6  0  0  0
 21 22  1  0  0  0  0
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 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 30 40  1  0  0  0  0
 21 40  1  0  0  0  0
M  END

     RDKit          3D

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   -8.2752   -1.6358   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 41  1  0
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  1 43  1  0
M  END


  Mrv1652309032208452D          

 40 41  0  0  1  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 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   -4.1250    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
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    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
   -4.2868    2.4750    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
   -5.0013    3.7125    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  2  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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 16  1  6  0  0  0
 21 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  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 30 40  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0170564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C=C/C=C/C=C\[C@H]1C[C@@H](C=C\C1=C/CC(O)=O)[C@H](CC(O)=O)C1=CC=CC=C1\C=C/C=C/C=C\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C36H40O4/c1-3-5-7-9-11-13-15-19-30-20-17-18-22-33(30)34(28-36(39)40)32-24-23-29(25-26-35(37)38)31(27-32)21-16-14-12-10-8-6-4-2/h3-25,31-32,34H,26-28H2,1-2H3,(H,37,38)(H,39,40)/b5-3+,6-4+,9-7-,10-8-,13-11+,14-12+,19-15-,21-16-,29-25+/t31-,32+,34-/m0/s1

> <INCHI_KEY>
PBGNPVWDTRYFBH-GSOXOQHNSA-N

> <FORMULA>
C36H40O4

> <MOLECULAR_WEIGHT>
536.712

> <EXACT_MASS>
536.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.154692445209704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(1S,4E,5R)-4-(2-carboxyethylidene)-5-[(1Z,3E,5Z,7E)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1Z,3E,5Z,7E)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid

> <ALOGPS_LOGP>
7.16

> <JCHEM_LOGP>
8.133429115999999

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.928715115153688

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.305810994701808

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
177.1868

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(1S,4E,5R)-4-(2-carboxyethylidene)-5-[(1Z,3E,5Z,7E)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1Z,3E,5Z,7E)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668   3.850   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   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -3.080   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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   30   21                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀O₄

Average Mass

536.7120 Da

Monoisotopic Mass

536.29266 Da

IUPAC Name

(3S)-3-[(1S,4E,5R)-4-(2-carboxyethylidene)-5-[(1Z,3E,5Z,7E)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1Z,3E,5Z,7E)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid

Traditional Name

(3S)-3-[(1S,4E,5R)-4-(2-carboxyethylidene)-5-[(1Z,3E,5Z,7E)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1Z,3E,5Z,7E)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid

CAS Registry Number

Not Available

SMILES

C\C=C\C=C/C=C/C=C\[C@H]1C[C@@H](C=C\C1=C/CC(O)=O)[C@H](CC(O)=O)C1=CC=CC=C1\C=C/C=C/C=C\C=C\C

InChI Identifier

InChI=1S/C36H40O4/c1-3-5-7-9-11-13-15-19-30-20-17-18-22-33(30)34(28-36(39)40)32-24-23-29(25-26-35(37)38)31(27-32)21-16-14-12-10-8-6-4-2/h3-25,31-32,34H,26-28H2,1-2H3,(H,37,38)(H,39,40)/b5-3+,6-4+,9-7-,10-8-,13-11+,14-12+,19-15-,21-16-,29-25+/t31-,32+,34-/m0/s1

InChI Key

PBGNPVWDTRYFBH-GSOXOQHNSA-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 phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
P-menthane monoterpenoid
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
Styrene
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	7.16	ALOGPS
logP	8.13	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	177.19 m³·mol⁻¹	ChemAxon
Polarizability	63.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

81366992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156582922

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li H, Liu J, Deng Z, Li T, Liu Z, Che Q, Li W: Genetic Manipulation of an Aminotransferase Family Gene dtlA Activates Youssoufenes in Marine-Derived Streptomyces youssoufiensis. Org Lett. 2020 Jan 17;22(2):729-733. doi: 10.1021/acs.orglett.9b04559. Epub 2019 Dec 31. [PubMed:31891272 ]
LOTUS database [Link]

Showing NP-Card for (3s)-3-[(1s,4e,5r)-4-(2-carboxyethylidene)-5-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid (NP0170564)

MOL for NP0170564 ((3s)-3-[(1s,4e,5r)-4-(2-carboxyethylidene)-5-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid)

3D MOL for NP0170564 ((3s)-3-[(1s,4e,5r)-4-(2-carboxyethylidene)-5-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid)

3D SDF for NP0170564 ((3s)-3-[(1s,4e,5r)-4-(2-carboxyethylidene)-5-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid)

3D-SDF for NP0170564 ((3s)-3-[(1s,4e,5r)-4-(2-carboxyethylidene)-5-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid)

PDB for NP0170564 ((3s)-3-[(1s,4e,5r)-4-(2-carboxyethylidene)-5-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid)

3D PDB for NP0170564 ((3s)-3-[(1s,4e,5r)-4-(2-carboxyethylidene)-5-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid)

SMILES for NP0170564 ((3s)-3-[(1s,4e,5r)-4-(2-carboxyethylidene)-5-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid)

INCHI for NP0170564 ((3s)-3-[(1s,4e,5r)-4-(2-carboxyethylidene)-5-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid)

Structure for NP0170564 ((3s)-3-[(1s,4e,5r)-4-(2-carboxyethylidene)-5-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid)

3D Structure for NP0170564 ((3s)-3-[(1s,4e,5r)-4-(2-carboxyethylidene)-5-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]cyclohex-2-en-1-yl]-3-{2-[(1z,3e,5z,7e)-nona-1,3,5,7-tetraen-1-yl]phenyl}propanoic acid)