NP-MRD: Showing NP-Card for ES-242-2 (NP0061499)

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Record Information

Version

2.0

Created at

2022-04-28 06:16:30 UTC

Updated at

2022-04-28 06:16:30 UTC

NP-MRD ID

NP0061499

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ES-242-2

Description

(3S,4R)-5-[(3R,4S)-4-(acetyloxy)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities. ES-242-2 is found in Verticillium sp. SPC-15898. Based on a literature review very few articles have been published on (3S,4R)-5-[(3R,4S)-4-(acetyloxy)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208162D          

 48 53  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282208162D          

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    3.0932   -3.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -4.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043   -2.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -1.4090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9424   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6874   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    0.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464   -0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5344   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -0.8944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1850   -0.4819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1850    0.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -1.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863   -0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    1.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342   -3.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -4.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -5.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -2.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -3.1753    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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  1  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 20 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 18 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  1 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061499

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C3=C(CO[C@@H](C)[C@@H]3OC(C)=O)C(O)=C2C(OC)=C1)C1=C2C=C(OC)C=C(OC)C2=C(O)C2=C1[C@H](OC(C)=O)[C@@H](C)OC2

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O12/c1-15-35(47-17(3)37)31-23(13-45-15)33(39)27-21(9-19(41-5)11-25(27)43-7)29(31)30-22-10-20(42-6)12-26(44-8)28(22)34(40)24-14-46-16(2)36(32(24)30)48-18(4)38/h9-12,15-16,35-36,39-40H,13-14H2,1-8H3/t15-,16+,35-,36+

> <INCHI_KEY>
PEDZYCDSAWVMRN-CUFGOJFPSA-N

> <FORMULA>
C36H38O12

> <MOLECULAR_WEIGHT>
662.688

> <EXACT_MASS>
662.236326664

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
67.20355971054418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S)-5-[(3S,4R)-4-(acetyloxy)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.070348046666664

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.571165374892093

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.888487966954682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7371387247843306

> <JCHEM_POLAR_SURFACE_AREA>
148.43999999999997

> <JCHEM_REFRACTIVITY>
173.2181999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-5-[(3S,4R)-4-(acetyloxy)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate

> <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       4.268  -5.743   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.792  -4.279   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.822  -3.134   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.329  -3.454   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.804  -4.919   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.774  -6.064   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.250  -7.528   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.311  -5.239   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.341  -4.095   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.865  -2.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.359  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.883  -0.845   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.914   0.299   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.438   1.764   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.420  -0.021   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.331  -1.463   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.346  -1.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.680  -0.900   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.680   0.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.346   1.410   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.013   0.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.013  -0.900   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.679  -1.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.345  -0.900   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.345   0.640   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.679   1.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.988  -1.670   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.679  -3.210   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.345  -3.980   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.988  -3.210   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.345  -5.520   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.346   2.950   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.014   1.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.347   0.640   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.347  -0.900   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.014  -1.670   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.681  -1.670   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.015  -0.900   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.014   2.950   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.347   3.720   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.285  -3.959   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.255  -5.103   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.731  -6.568   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.237  -6.888   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.713  -8.352   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.683  -9.497   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.251  -4.783   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.282  -5.927   0.000  0.00  0.00           C+0
CONECT    1    2    6   44                                                  
CONECT    2    1    3   41                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10                                                            
CONECT   17    3   18   22                                                  
CONECT   18   17   19   36                                                  
CONECT   19   18   20   33                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   20                                                            
CONECT   33   19   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   18                                                       
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   33   40                                                       
CONECT   40   39                                                            
CONECT   41    2   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43    1   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   42   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(3S,4R)-5-[(3R,4S)-4-(Acetyloxy)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetic acid	Generator

Chemical Formula

C₃₆H₃₈O₁₂

Average Mass

662.6880 Da

Monoisotopic Mass

662.23633 Da

IUPAC Name

(3R,4S)-5-[(3S,4R)-4-(acetyloxy)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate

Traditional Name

(3R,4S)-5-[(3S,4R)-4-(acetyloxy)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C3=C(CO[C@@H](C)[C@@H]3OC(C)=O)C(O)=C2C(OC)=C1)C1=C2C=C(OC)C=C(OC)C2=C(O)C2=C1[C@H](OC(C)=O)[C@@H](C)OC2

InChI Identifier

InChI=1S/C36H38O12/c1-15-35(47-17(3)37)31-23(13-45-15)33(39)27-21(9-19(41-5)11-25(27)43-7)29(31)30-22-10-20(42-6)12-26(44-8)28(22)34(40)24-14-46-16(2)36(32(24)30)48-18(4)38/h9-12,15-16,35-36,39-40H,13-14H2,1-8H3/t15-,16+,35-,36+

InChI Key

PEDZYCDSAWVMRN-CUFGOJFPSA-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
Verticillium sp. SPC-15898	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Arylnaphthalene lignans

Sub Class

Not Available

Direct Parent

Arylnaphthalene lignans

Alternative Parents

Substituents

Arylnaphthalene lignan skeleton
Naphthopyran
Biphenol
1-naphthol
2-benzopyran
Naphthalene
Isochromane
Benzopyran
Anisole
Alkyl aryl ether
Benzenoid
Pyran
Dicarboxylic acid or derivatives
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.4	ALOGPS
logP	4.07	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	148.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.22 m³·mol⁻¹	ChemAxon
Polarizability	67.2 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163041378

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for ES-242-2 (NP0061499)

MOL for NP0061499 (ES-242-2)

3D MOL for NP0061499 (ES-242-2)

3D SDF for NP0061499 (ES-242-2)

3D-SDF for NP0061499 (ES-242-2)

PDB for NP0061499 (ES-242-2)

3D PDB for NP0061499 (ES-242-2)

SMILES for NP0061499 (ES-242-2)

INCHI for NP0061499 (ES-242-2)

Structure for NP0061499 (ES-242-2)

3D Structure for NP0061499 (ES-242-2)