NP-MRD: Showing NP-Card for 5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid (NP0254633)

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Record Information

Version

2.0

Created at

2022-09-07 18:51:49 UTC

Updated at

2022-09-07 18:51:49 UTC

NP-MRD ID

NP0254633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid

Description

5-{[5-Chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid belongs to the class of organic compounds known as azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center. 5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid is found in Talaromyces helicus. 5-{[5-Chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121502212D          

 33 34  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
   -1.4289    0.8250    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
   -2.1434   -0.4125    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
    1.4289    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   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
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -1.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438   -3.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -3.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866   -3.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384   -4.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919   -2.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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 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
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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 32 33  1  0  0  0  0
 10 33  1  0  0  0  0
M  END

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
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   -6.7026    2.6497   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5193   -1.5614    4.9008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -2.2704    2.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -2.8211    3.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -2.2216    1.2265 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0852   -3.5630    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -1.1573    1.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -0.7709   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -1.3981   -1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    0.3824   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661    0.5620   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216   -0.6151   -2.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    1.6200   -2.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    2.8602   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479    3.7874   -2.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618    3.0709   -0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -2.0835    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1291   -0.7519    0.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2707    0.8400   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0306    1.2086    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    0.1239   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -1.0172   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764    0.6979   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    0.6896    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5824   -0.7958    3.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -3.6451   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -3.7862    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -4.3169    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    0.0066    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 59  1  0
 32 60  1  0
M  END


  Mrv0541 04121502212D          

 33 34  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
   -1.4289    0.8250    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
   -2.1434   -0.4125    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
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M  END
> <DATABASE_ID>
NP0254633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(C)=CC(O)=O)C(=O)C2=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27ClO7/c1-6-14(2)9-15(3)7-8-17-12-18-19(13-32-17)23(30)25(5,24(31)22(18)26)33-21(29)11-16(4)10-20(27)28/h7-10,12-14H,6,11H2,1-5H3,(H,27,28)

> <INCHI_KEY>
MGDPMKWIAPGLCL-UHFFFAOYSA-N

> <FORMULA>
C25H27ClO7

> <MOLECULAR_WEIGHT>
474.93

> <EXACT_MASS>
474.1445309

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.12948510160019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.412715331333334

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.04305051390916

> <JCHEM_PKA_STRONGEST_BASIC>
-5.247393380474355

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000001

> <JCHEM_REFRACTIVITY>
128.90599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   1.540   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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       5.335   1.540   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.185  -2.043   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.195  -3.757   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.712  -4.025   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.702  -2.845   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.238  -5.472   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.755  -5.739   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.282  -7.186   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.798  -7.454   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.788  -6.274   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.325  -8.901   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.745  -4.559   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   29                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23                                                            
CONECT   29   17   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   12   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   10                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

View in JSmol

Synonyms

Value	Source
5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoate	Generator

Chemical Formula

C₂₅H₂₇ClO₇

Average Mass

474.9300 Da

Monoisotopic Mass

474.14453 Da

IUPAC Name

5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid

Traditional Name

5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(C)=CC(O)=O)C(=O)C2=CO1

InChI Identifier

InChI=1S/C25H27ClO7/c1-6-14(2)9-15(3)7-8-17-12-18-19(13-32-17)23(30)25(5,24(31)22(18)26)33-21(29)11-16(4)10-20(27)28/h7-10,12-14H,6,11H2,1-5H3,(H,27,28)

InChI Key

MGDPMKWIAPGLCL-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

Species Name	Source	Reference
Talaromyces helicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaphilones

Sub Class

Not Available

Direct Parent

Azaphilones

Alternative Parents

Substituents

Azaphilone
Methyl-branched fatty acid
Alpha-acyloxy ketone
Heterocyclic fatty acid
Halogenated fatty acid
Fatty acid ester
Cyclohexenone
Branched fatty acid
Fatty acyl
Dicarboxylic acid or derivatives
Unsaturated fatty acid
Pyran
Alpha-haloketone
Vinylogous ester
Alpha-chloroketone
Ketone
Cyclic ketone
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Carbonyl group
Organic oxide
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.42	ALOGPS
logP	4.41	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.04	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	128.91 m³·mol⁻¹	ChemAxon
Polarizability	49.13 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid (NP0254633)

MOL for NP0254633 (5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid)

3D MOL for NP0254633 (5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid)

3D SDF for NP0254633 (5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid)

3D-SDF for NP0254633 (5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid)

PDB for NP0254633 (5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid)

3D PDB for NP0254633 (5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid)

SMILES for NP0254633 (5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid)

INCHI for NP0254633 (5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid)

Structure for NP0254633 (5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid)

3D Structure for NP0254633 (5-{[5-chloro-3-(3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl]oxy}-3-methyl-5-oxopent-2-enoic acid)