NP-MRD: Showing NP-Card for Auxarconjugatin B (NP0076207)

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Record Information

Version

2.0

Created at

2022-04-28 21:21:24 UTC

Updated at

2022-04-28 21:21:24 UTC

NP-MRD ID

NP0076207

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Auxarconjugatin B

Description

AUXARCONJUGATIN B belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Auxarconjugatin B is found in Auxarthron conjugatum. It was first documented in 2004 (PMID: 14749964). Based on a literature review a small amount of articles have been published on AUXARCONJUGATIN B (PMID: 33581250) (PMID: 33424855) (PMID: 31979265) (PMID: 23840748).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
   -6.9233   -1.7934    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4458   -0.5958    1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    0.3222    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955    0.0348    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    0.9280    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    0.5081    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    1.2302   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    0.6518   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376    1.2133   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.4995   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    0.9886   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764    0.2974   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -0.3627   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709   -0.9440   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927   -2.1962   -0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0030   -2.3797   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739   -1.2523   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798   -0.3485   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6742    1.2586   -1.5931 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678    2.1123   -0.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597    2.3631   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    3.4887   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9225    1.5287    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380   -1.6496    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7364   -2.4876    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2283   -2.2738    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816   -0.8990    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -0.4493    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    2.1577   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -0.3030    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    2.1681   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254   -0.4271   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    1.9668   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299    1.2090   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773   -1.1057    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -2.9061    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863   -3.2726    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6156   -1.1213   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9415    1.8411    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 23  2  0
 23 21  1  0
 21 22  2  0
 21 20  1  0
 20  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 18  2  0
 18 19  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
  5  4  2  0
  4  3  1  0
 15 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 23 39  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 17 38  1  0
 16 37  1  0
 15 36  1  0
  4 27  1  0
M  END


  Mrv1652304282223212D          

 23 24  0  0  0  0            999 V2000
    3.9849   -7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -6.6724    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
    4.2398   -6.6724    0.0000 N   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
    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
    2.1434   -3.7125    0.0000 C   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    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
   -0.0000    0.8250    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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -6.4175    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  5  1  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
 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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)OC(\C=C\C=C\C=C\C=C\C2=C(Cl)C=CN2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16ClNO3/c1-22-15-12-14(23-18(21)13-15)8-6-4-2-3-5-7-9-17-16(19)10-11-20-17/h2-13,20H,1H3/b4-2+,5-3+,8-6+,9-7+

> <INCHI_KEY>
ORHPDAGHBWRDQP-VTXBTNDESA-N

> <FORMULA>
C18H16ClNO3

> <MOLECULAR_WEIGHT>
329.78

> <EXACT_MASS>
329.0818711

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.924971017642264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraen-1-yl]-4-methoxy-2H-pyran-2-one

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
3.825066807666666

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.455416086592454

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8271581305371045

> <JCHEM_POLAR_SURFACE_AREA>
51.32000000000001

> <JCHEM_REFRACTIVITY>
99.13759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraen-1-yl]-4-methoxypyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.438 -13.920   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.898 -13.920   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.423 -12.455   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.914 -12.455   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       3.958 -11.979   0.000  0.00  0.00          Cl+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14                                                       
CONECT   21   16   22                                                       
CONECT   22   21                                                            
CONECT   23    3                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆ClNO₃

Average Mass

329.7800 Da

Monoisotopic Mass

329.08187 Da

IUPAC Name

6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraen-1-yl]-4-methoxy-2H-pyran-2-one

Traditional Name

6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraen-1-yl]-4-methoxypyran-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)OC(\C=C\C=C\C=C\C=C\C2=C(Cl)C=CN2)=C1

InChI Identifier

InChI=1S/C18H16ClNO3/c1-22-15-12-14(23-18(21)13-15)8-6-4-2-3-5-7-9-17-16(19)10-11-20-17/h2-13,20H,1H3/b4-2+,5-3+,8-6+,9-7+

InChI Key

ORHPDAGHBWRDQP-VTXBTNDESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Auxarthron conjugatum	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Alkyl aryl ether
Pyranone
Aryl chloride
Aryl halide
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Vinylogous ester
Lactone
Oxacycle
Ether
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.02	ALOGPS
logP	3.83	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	15.46	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.32 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.14 m³·mol⁻¹	ChemAxon
Polarizability	35.92 Å³	ChemAxon
Number of Rings	2	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

C00038540

Chemspider ID

26364045

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50908583

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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Showing NP-Card for Auxarconjugatin B (NP0076207)

MOL for NP0076207 (Auxarconjugatin B)

3D MOL for NP0076207 (Auxarconjugatin B)

3D SDF for NP0076207 (Auxarconjugatin B)

3D-SDF for NP0076207 (Auxarconjugatin B)

PDB for NP0076207 (Auxarconjugatin B)

3D PDB for NP0076207 (Auxarconjugatin B)

SMILES for NP0076207 (Auxarconjugatin B)

INCHI for NP0076207 (Auxarconjugatin B)

Structure for NP0076207 (Auxarconjugatin B)

3D Structure for NP0076207 (Auxarconjugatin B)