NP-MRD: Showing NP-Card for (6z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-12,14,16-triene-2-carboxylic acid (NP0223466)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 01:34:29 UTC

Updated at

2022-09-06 01:34:29 UTC

NP-MRD ID

NP0223466

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-12,14,16-triene-2-carboxylic acid

Description

(6z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-12,14,16-triene-2-carboxylic acid is found in Hunteria umbellata.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062203342D          

 33 37  0  0  0  0            999 V2000
    5.2910    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    2.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    1.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    0.6031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    0.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    2.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    3.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    3.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    3.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    3.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    4.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    3.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    3.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    3.9005    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  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END


  Mrv1652309062203342D          

 33 37  0  0  0  0            999 V2000
    5.2910    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    2.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    1.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    0.6031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    0.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    2.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    3.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    3.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    3.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    3.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    4.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    3.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    3.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    3.9005    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  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223466

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1/C(O)OC(O)C2(C1C(C(C)C)C(O)C13N(C)CCC21C1=CC=CC=C1N3C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N2O6/c1-6-14-18-17(13(2)3)19(28)25-23(11-12-26(25)4,15-9-7-8-10-16(15)27(25)5)24(18,21(30)31)22(32)33-20(14)29/h6-10,13,17-20,22,28-29,32H,11-12H2,1-5H3,(H,30,31)/b14-6-

> <INCHI_KEY>
GPRMSUZJBFIWBD-NSIKDUERSA-N

> <FORMULA>
C25H34N2O6

> <MOLECULAR_WEIGHT>
458.555

> <EXACT_MASS>
458.241686823

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.84566970041902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-6-ethylidene-3,5,9-trihydroxy-11,20-dimethyl-8-(propan-2-yl)-4-oxa-11,20-diazapentacyclo[8.7.3.0^{1,10}.0^{2,7}.0^{12,17}]icosa-12,14,16-triene-2-carboxylic acid

> <JCHEM_LOGP>
-0.10601268140840721

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.513450090836834

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.84219105902174

> <JCHEM_PKA_STRONGEST_BASIC>
7.410172863491693

> <JCHEM_POLAR_SURFACE_AREA>
113.69999999999999

> <JCHEM_REFRACTIVITY>
122.84189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0^{1,10}.0^{2,7}.0^{12,17}]icosa-12,14,16-triene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       9.877   4.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.435   5.036   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.245   4.059   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.497   2.539   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.938   1.998   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.307   1.562   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.865   2.103   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.675   1.126   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.548   3.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.424   2.645   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.734   1.268   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.885   2.715   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.804   4.600   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.552   6.120   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.742   7.097   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.490   8.616   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.183   6.555   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.695   6.793   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.859   8.181   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.920   5.684   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.287   6.392   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.977   7.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.384   5.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.695   3.934   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.172   4.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.805   3.455   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.417   1.965   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.068   1.556   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.164   2.637   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.776   4.128   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.708   4.537   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.398   5.914   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.689   7.281   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   25                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9    3   14                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25   32                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    9   20   26                                             
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   20   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄N₂O₆

Average Mass

458.5550 Da

Monoisotopic Mass

458.24169 Da

IUPAC Name

(6Z)-6-ethylidene-3,5,9-trihydroxy-11,20-dimethyl-8-(propan-2-yl)-4-oxa-11,20-diazapentacyclo[8.7.3.0^{1,10}.0^{2,7}.0^{12,17}]icosa-12,14,16-triene-2-carboxylic acid

Traditional Name

(6Z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0^{1,10}.0^{2,7}.0^{12,17}]icosa-12,14,16-triene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C\C=C1/C(O)OC(O)C2(C1C(C(C)C)C(O)C13N(C)CCC21C1=CC=CC=C1N3C)C(O)=O

InChI Identifier

InChI=1S/C25H34N2O6/c1-6-14-18-17(13(2)3)19(28)25-23(11-12-26(25)4,15-9-7-8-10-16(15)27(25)5)24(18,21(30)31)22(32)33-20(14)29/h6-10,13,17-20,22,28-29,32H,11-12H2,1-5H3,(H,30,31)/b14-6-

InChI Key

GPRMSUZJBFIWBD-NSIKDUERSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hunteria umbellata	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	-0.11	ChemAxon
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	7.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.7 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	122.84 m³·mol⁻¹	ChemAxon
Polarizability	47.85 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-12,14,16-triene-2-carboxylic acid (NP0223466)

MOL for NP0223466 ((6z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-12,14,16-triene-2-carboxylic acid)

3D MOL for NP0223466 ((6z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-12,14,16-triene-2-carboxylic acid)

3D SDF for NP0223466 ((6z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-12,14,16-triene-2-carboxylic acid)

3D-SDF for NP0223466 ((6z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-12,14,16-triene-2-carboxylic acid)

PDB for NP0223466 ((6z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-12,14,16-triene-2-carboxylic acid)

3D PDB for NP0223466 ((6z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-12,14,16-triene-2-carboxylic acid)

SMILES for NP0223466 ((6z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-12,14,16-triene-2-carboxylic acid)

INCHI for NP0223466 ((6z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-12,14,16-triene-2-carboxylic acid)

Structure for NP0223466 ((6z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-12,14,16-triene-2-carboxylic acid)

3D Structure for NP0223466 ((6z)-6-ethylidene-3,5,9-trihydroxy-8-isopropyl-11,20-dimethyl-4-oxa-11,20-diazapentacyclo[8.7.3.0¹,¹⁰.0²,⁷.0¹²,¹⁷]icosa-12,14,16-triene-2-carboxylic acid)