NP-MRD: Showing NP-Card for Filixic acid ABA (NP0138984)

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Record Information

Version

2.0

Created at

2022-06-29 19:34:27 UTC

Updated at

2022-06-29 19:34:27 UTC

NP-MRD ID

NP0138984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Filixic acid ABA

Description

Filixic acid ABA, also known as filixate aba, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Filixic acid ABA was first documented in 2017 (PMID: 28282885). Based on a literature review a small amount of articles have been published on Filixic acid ABA (PMID: 35214108) (PMID: 34971945).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221342D          

 44 46  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306292221342D          

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    1.7561   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -1.4289   -4.1250    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
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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 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
   -3.5724   -5.3625    0.0000 C   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
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -4.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -5.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -4.2112    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 15 27  1  0  0  0  0
  9 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 31 43  1  0  0  0  0
  7 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O12/c1-8-9-18(35)21-23(37)14(10-16-25(39)19(12(2)33)29(43)31(4,5)27(16)41)22(36)15(24(21)38)11-17-26(40)20(13(3)34)30(44)32(6,7)28(17)42/h36-42H,8-11H2,1-7H3

> <INCHI_KEY>
KMSLYJLZKAMWMU-UHFFFAOYSA-N

> <FORMULA>
C32H36O12

> <MOLECULAR_WEIGHT>
612.628

> <EXACT_MASS>
612.220676599

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.33268469824484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetyl-4-({3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
4.358821050333334

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.969544495905707

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.308241430641621

> <JCHEM_PKA_STRONGEST_BASIC>
-4.663688947737891

> <JCHEM_POLAR_SURFACE_AREA>
226.95999999999995

> <JCHEM_REFRACTIVITY>
163.35700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-4-({3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   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  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.278  -0.950   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.724  -0.950   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.041  -1.673   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.128  -9.294   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.851 -10.546   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.136  -7.861   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   44                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17   25   26                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   16                                                            
CONECT   26   16                                                            
CONECT   27   15                                                            
CONECT   28    9                                                            
CONECT   29    8   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   43                                                  
CONECT   32   31   33   41   42                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   38                                                  
CONECT   36   35   30   37                                                  
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   32                                                            
CONECT   42   32                                                            
CONECT   43   31                                                            
CONECT   44    7                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
Filixate aba	Generator

Chemical Formula

C₃₂H₃₆O₁₂

Average Mass

612.6280 Da

Monoisotopic Mass

612.22068 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C1O

InChI Identifier

InChI=1S/C32H36O12/c1-8-9-18(35)21-23(37)14(10-16-25(39)19(12(2)33)29(43)31(4,5)27(16)41)22(36)15(24(21)38)11-17-26(40)20(13(3)34)30(44)32(6,7)28(17)42/h36-42H,8-11H2,1-7H3

InChI Key

KMSLYJLZKAMWMU-UHFFFAOYSA-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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Acylphloroglucinol derivative
Butyrophenone
Benzenetriol
Phloroglucinol derivative
Benzoyl
Aryl alkyl ketone
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Cyclic ketone
Polyol
Enol
Organic oxide
Hydrocarbon derivative
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

57876286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15081408

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jin YH, Jeon S, Lee J, Kim S, Jang MS, Park CM, Song JH, Kim HR, Kwon S: Anticoronaviral Activity of the Natural Phloroglucinols, Dryocrassin ABBA and Filixic Acid ABA from the Rhizome of Dryopteris crassirhizoma by Targeting the Main Protease of SARS-CoV-2. Pharmaceutics. 2022 Feb 8;14(2):376. doi: 10.3390/pharmaceutics14020376. [PubMed:35214108 ]
Hai P, Rao K, Jiang N, Liu D, Wang R, Gao Y, Liu X, Deng S, Zhou Y, Chen X, Li X, Li R: Structure elucidation, biogenesis, and bioactivities of acylphloroglucinol-derived meroterpenoid enantiomers from Dryopteris crassirhizoma. Bioorg Chem. 2022 Feb;119:105567. doi: 10.1016/j.bioorg.2021.105567. Epub 2021 Dec 16. [PubMed:34971945 ]
Wang J, Yan YT, Fu SZ, Peng B, Bao LL, Zhang YL, Hu JH, Zeng ZP, Geng DH, Gao ZP: Anti-Influenza Virus (H5N1) Activity Screening on the Phloroglucinols from Rhizomes of Dryopteris crassirhizoma. Molecules. 2017 Mar 8;22(3):431. doi: 10.3390/molecules22030431. [PubMed:28282885 ]

Showing NP-Card for Filixic acid ABA (NP0138984)

MOL for NP0138984 (Filixic acid ABA)

3D MOL for NP0138984 (Filixic acid ABA)

3D SDF for NP0138984 (Filixic acid ABA)

3D-SDF for NP0138984 (Filixic acid ABA)

PDB for NP0138984 (Filixic acid ABA)

3D PDB for NP0138984 (Filixic acid ABA)

SMILES for NP0138984 (Filixic acid ABA)

INCHI for NP0138984 (Filixic acid ABA)

Structure for NP0138984 (Filixic acid ABA)

3D Structure for NP0138984 (Filixic acid ABA)