NP-MRD: Showing NP-Card for 2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid (NP0267159)

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Record Information

Version

2.0

Created at

2022-09-08 11:51:06 UTC

Updated at

2022-09-08 11:51:06 UTC

NP-MRD ID

NP0267159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid

Description

2-{15,16-Dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-1(14),3,5,8,11-pentaen-7-yl}benzene-1-carboximidic acid belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Based on a literature review very few articles have been published on 2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-1(14),3,5,8,11-pentaen-7-yl}benzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082213512D          

 42 47  0  0  0  0            999 V2000
    1.2231    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    0.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    0.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -2.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -2.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4925   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469   -2.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6677   -2.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7240   -2.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4442   -0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0091    0.2566    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
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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  4 33  1  0  0  0  0
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 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082213512D          

 42 47  0  0  0  0            999 V2000
    1.2231    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8634    0.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1292   -2.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -1.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -3.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -1.8461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -2.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -2.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    0.0617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    0.2566    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 10 12  1  0  0  0  0
 12 13  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 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
 31 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=C2C(=O)C3=CC(=O)C4=C(OC5OC(C)C(OC)C(O)C45O)C(=O)C3=C2C=C(C)N1C1=CC=CC=C1C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C31H30N2O9/c1-5-8-19-22-16(11-13(2)33(19)18-10-7-6-9-15(18)29(32)38)21-17(24(22)35)12-20(34)23-27(25(21)36)42-30-31(23,39)28(37)26(40-4)14(3)41-30/h6-7,9-12,14,26,28,30,37,39H,5,8H2,1-4H3,(H2,32,38)

> <INCHI_KEY>
ZLYLXECEHFPPDA-UHFFFAOYSA-N

> <FORMULA>
C31H30N2O9

> <MOLECULAR_WEIGHT>
574.586

> <EXACT_MASS>
574.195130554

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
60.107963343839515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzene-1-carboximidic acid

> <JCHEM_LOGP>
1.7360040195618758

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.197566478755926

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.43714859615685

> <JCHEM_PKA_STRONGEST_BASIC>
6.640790514722091

> <JCHEM_POLAR_SURFACE_AREA>
166.68

> <JCHEM_REFRACTIVITY>
166.22839999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.283   1.886   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.095   0.577   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.368  -0.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.181  -2.089   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.720  -2.039   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.713  -0.862   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.345   0.633   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.139  -1.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.410  -0.573   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.883  -1.024   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.928   0.107   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.448  -2.456   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.681  -3.792   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.714  -4.934   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.119  -4.305   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.528  -4.928   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.772  -4.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.180  -4.644   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.607  -2.489   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.851  -1.581   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.259  -2.205   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.199  -1.866   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.035  -0.334   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.955  -2.773   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.632  -1.268   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.159  -4.024   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.708  -5.497   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.028  -2.979   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.532  -3.348   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.805  -4.705   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.266  -4.754   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.539  -6.112   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.454  -3.446   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.915  -3.495   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.188  -4.853   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.352  -4.902   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.164  -3.594   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.437  -2.236   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.102  -2.187   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.045   0.115   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0       0.017   0.479   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   12   15   25                                             
CONECT   25   24                                                            
CONECT   26   13   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    8   29                                                  
CONECT   29   28    5   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    4   34                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0,.0,.0,]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzene-1-carboximidate	Generator

Chemical Formula

C₃₁H₃₀N₂O₉

Average Mass

574.5860 Da

Monoisotopic Mass

574.19513 Da

IUPAC Name

2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzene-1-carboximidic acid

Traditional Name

2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

CCCC1=C2C(=O)C3=CC(=O)C4=C(OC5OC(C)C(OC)C(O)C45O)C(=O)C3=C2C=C(C)N1C1=CC=CC=C1C(O)=N

InChI Identifier

InChI=1S/C31H30N2O9/c1-5-8-19-22-16(11-13(2)33(19)18-10-7-6-9-15(18)29(32)38)21-17(24(22)35)12-20(34)23-27(25(21)36)42-30-31(23,39)28(37)26(40-4)14(3)41-30/h6-7,9-12,14,26,28,30,37,39H,5,8H2,1-4H3,(H2,32,38)

InChI Key

ZLYLXECEHFPPDA-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 furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Aniline or substituted anilines
Tertiary aliphatic/aromatic amine
Dihydropyridine
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous ester
Vinylogous amide
Tertiary alcohol
Furan
Dihydrofuran
Tertiary amine
Secondary alcohol
Ketone
1,2-diol
Oxacycle
Azacycle
Ether
Enamine
Dialkyl ether
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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	1.74	ChemAxon
pKa (Strongest Acidic)	8.44	ChemAxon
pKa (Strongest Basic)	6.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	166.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	166.23 m³·mol⁻¹	ChemAxon
Polarizability	60.11 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

163192337

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid (NP0267159)

MOL for NP0267159 (2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid)

3D MOL for NP0267159 (2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid)

3D SDF for NP0267159 (2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid)

3D-SDF for NP0267159 (2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid)

PDB for NP0267159 (2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid)

3D PDB for NP0267159 (2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid)

SMILES for NP0267159 (2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid)

INCHI for NP0267159 (2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid)

Structure for NP0267159 (2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid)

3D Structure for NP0267159 (2-{15,16-dihydroxy-17-methoxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),3,5,8,11-pentaen-7-yl}benzenecarboximidic acid)