NP-MRD: Showing NP-Card for (4e,6e,8e)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid (NP0256409)

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Record Information

Version

2.0

Created at

2022-09-07 21:13:44 UTC

Updated at

2022-09-07 21:13:44 UTC

NP-MRD ID

NP0256409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4e,6e,8e)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid

Description

(2E)-17-(4'-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-heptadeca-4,6,8-trienoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on (2e)-17-(4'-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-heptadeca-4,6,8-trienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223132D          

 33 33  0  0  0  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -1.6500    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   -1.6500    0.0000 O   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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2 15  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
M  END

     RDKit          3D

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   -3.7673    0.1565    0.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8948   -0.0206    1.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204   -0.1569   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072223132D          

 33 33  0  0  0  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0256409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(C)C(O)C(C)\C=C\C=C\C=C\C(O)CC(O)=O)C(O)CC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H37NO6/c1-17(8-6-4-5-7-9-22(28)15-25(31)32)26(33)19(3)14-18(2)23(29)16-24(30)20-10-12-21(27)13-11-20/h4-13,17-19,22-23,26,28-29,33H,14-16,27H2,1-3H3,(H,31,32)/b5-4+,8-6+,9-7+

> <INCHI_KEY>
BZNPBFDQMIZFAM-WUJFNTSISA-N

> <FORMULA>
C26H37NO6

> <MOLECULAR_WEIGHT>
459.583

> <EXACT_MASS>
459.262087915

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.250188279321016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6E,8E)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid

> <JCHEM_LOGP>
2.4603843766279914

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.48992943451811

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4956168273194494

> <JCHEM_PKA_STRONGEST_BASIC>
2.9665407730764017

> <JCHEM_POLAR_SURFACE_AREA>
141.08

> <JCHEM_REFRACTIVITY>
133.17859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6E,8E)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-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       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      18.672 -12.320   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    2   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

View in JSmol

Synonyms

Value	Source
(2E)-17-(4'-Aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-heptadeca-4,6,8-trienoate	Generator

Chemical Formula

C₂₆H₃₇NO₆

Average Mass

459.5830 Da

Monoisotopic Mass

459.26209 Da

IUPAC Name

(4E,6E,8E)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid

Traditional Name

(4E,6E,8E)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(C)C(O)C(C)\C=C\C=C\C=C\C(O)CC(O)=O)C(O)CC(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C26H37NO6/c1-17(8-6-4-5-7-9-22(28)15-25(31)32)26(33)19(3)14-18(2)23(29)16-24(30)20-10-12-21(27)13-11-20/h4-13,17-19,22-23,26,28-29,33H,14-16,27H2,1-3H3,(H,31,32)/b5-4+,8-6+,9-7+

InChI Key

BZNPBFDQMIZFAM-WUJFNTSISA-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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Alkyl-phenylketone
Butyrophenone
Phenylketone
Aniline or substituted anilines
Aryl alkyl ketone
Aryl ketone
Benzoyl
Methyl-branched fatty acid
Hydroxy fatty acid
Branched fatty acid
Beta-hydroxy acid
Amino fatty acid
Benzenoid
Unsaturated fatty acid
Hydroxy acid
Beta-hydroxy ketone
Monocyclic benzene moiety
Amino acid
Secondary alcohol
Ketone
Amino acid or derivatives
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	2.46	ChemAxon
pKa (Strongest Acidic)	4.5	ChemAxon
pKa (Strongest Basic)	2.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.08 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	133.18 m³·mol⁻¹	ChemAxon
Polarizability	53.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

129848649

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4e,6e,8e)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid (NP0256409)

MOL for NP0256409 ((4e,6e,8e)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid)

3D MOL for NP0256409 ((4e,6e,8e)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid)

3D SDF for NP0256409 ((4e,6e,8e)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid)

3D-SDF for NP0256409 ((4e,6e,8e)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid)

PDB for NP0256409 ((4e,6e,8e)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid)

3D PDB for NP0256409 ((4e,6e,8e)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid)

SMILES for NP0256409 ((4e,6e,8e)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid)

INCHI for NP0256409 ((4e,6e,8e)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid)

Structure for NP0256409 ((4e,6e,8e)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid)

3D Structure for NP0256409 ((4e,6e,8e)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid)