NP-MRD: Showing NP-Card for 14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaen-24-one (NP0271744)

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Record Information

Version

2.0

Created at

2022-09-08 18:08:09 UTC

Updated at

2022-09-08 18:08:09 UTC

NP-MRD ID

NP0271744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaen-24-one

Description

14,26-Dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]Hexacosa-3(15),4(13),5,7(12),10,25-hexaen-24-one belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. 14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaen-24-one is found in Aspergillus tennesseensis. Based on a literature review very few articles have been published on 14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]Hexacosa-3(15),4(13),5,7(12),10,25-hexaen-24-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082220082D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309082220082D          

 43 50  0  0  0  0            999 V2000
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    6.1785   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6924   -1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547   -1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    0.8524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    2.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    0.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852   -0.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852    1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048    2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    4.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    3.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0294    2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7098    1.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2186    1.1243    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 41  2  0  0  0  0
 41 42  1  0  0  0  0
  7 43  1  0  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0271744

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=CC=C3C4=C(N(O)C3=C2C=C1)C(C)(C)C1CC23CCCN2C(=O)C1(N=C3O)C4C1=C(O)C(=O)C=C(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H33N3O8/c1-29(2)10-8-16-19(43-29)7-6-17-21-22(25-24(38)18(37)12-15(14-36)42-25)32-20(30(3,4)26(21)35(41)23(16)17)13-31(27(39)33-32)9-5-11-34(31)28(32)40/h6-8,10,12,20,22,36,38,41H,5,9,11,13-14H2,1-4H3,(H,33,39)

> <INCHI_KEY>
QISCZGTWNDVQJJ-UHFFFAOYSA-N

> <FORMULA>
C32H33N3O8

> <MOLECULAR_WEIGHT>
587.629

> <EXACT_MASS>
587.226765035

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.52270868657806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-3(15),4,6,10,12,25-hexaen-24-one

> <JCHEM_LOGP>
1.8707294586666672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.034252072708515

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.017599481140075

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16657268707139983

> <JCHEM_POLAR_SURFACE_AREA>
154.04999999999998

> <JCHEM_REFRACTIVITY>
159.9374

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-3(15),4,6,10,12,25-hexaen-24-one

> <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      21.203  -0.062   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.949   0.831   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.046   1.911   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.287  -0.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.752  -0.683   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.878   0.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.540   1.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.666   3.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.131   3.121   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.469   1.730   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.993   1.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.955  -0.248   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      14.407  -0.761   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      14.847  -2.237   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.343   0.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.533  -0.957   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.493  -2.161   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.555  -2.146   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.098  -0.214   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.644  -1.151   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.257  -0.128   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.693  -0.469   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.636   0.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.674   1.863   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       7.242   1.591   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.706   2.533   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.751   4.072   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.113   1.507   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       8.647   1.395   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       8.710  -0.010   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.866  -1.028   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.613   2.067   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.732   3.603   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.462   4.474   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.582   6.009   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.311   6.880   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.431   8.415   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.971   6.673   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.241   5.802   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.630   6.467   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.122   4.267   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.392   3.396   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      19.075   2.099   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   43                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   43                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   10                                                  
CONECT   16   12   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25   30                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29   32                                             
CONECT   29   28   30                                                       
CONECT   30   29   21   31                                                  
CONECT   31   30                                                            
CONECT   32   28   11   33                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33   42                                                  
CONECT   42   41                                                            
CONECT   43    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₃N₃O₈

Average Mass

587.6290 Da

Monoisotopic Mass

587.22677 Da

IUPAC Name

14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-3(15),4,6,10,12,25-hexaen-24-one

Traditional Name

14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-3(15),4,6,10,12,25-hexaen-24-one

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=CC=C3C4=C(N(O)C3=C2C=C1)C(C)(C)C1CC23CCCN2C(=O)C1(N=C3O)C4C1=C(O)C(=O)C=C(CO)O1

InChI Identifier

InChI=1S/C32H33N3O8/c1-29(2)10-8-16-19(43-29)7-6-17-21-22(25-24(38)18(37)12-15(14-36)42-25)32-20(30(3,4)26(21)35(41)23(16)17)13-31(27(39)33-32)9-5-11-34(31)28(32)40/h6-8,10,12,20,22,36,38,41H,5,9,11,13-14H2,1-4H3,(H,33,39)

InChI Key

QISCZGTWNDVQJJ-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
Aspergillus tennesseensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Pyrroloquinolines

Direct Parent

Pyrroloquinolines

Alternative Parents

Substituents

Pyrroloquinoline
Carbazole
2,2-dimethyl-1-benzopyran
Isoquinolone
3-alkylindole
1-benzopyran
Benzopyran
Azaspirodecane
Alpha-amino acid or derivatives
Indolizidine
Indole or derivatives
Indole
2,5-dioxopiperazine
Dioxopiperazine
N-alkylpiperazine
Pyranone
Piperidinone
Delta-lactam
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Pyran
Piperidine
Piperazine
1,4-diazinane
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Cyclic ketone
Secondary carboxylic acid amide
Lactam
Carboxamide group
Oxacycle
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	1.87	ChemAxon
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-0.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	159.94 m³·mol⁻¹	ChemAxon
Polarizability	61.52 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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

163086191

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaen-24-one (NP0271744)

MOL for NP0271744 (14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaen-24-one)

3D MOL for NP0271744 (14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaen-24-one)

3D SDF for NP0271744 (14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaen-24-one)

3D-SDF for NP0271744 (14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaen-24-one)

PDB for NP0271744 (14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaen-24-one)

3D PDB for NP0271744 (14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaen-24-one)

SMILES for NP0271744 (14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaen-24-one)

INCHI for NP0271744 (14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaen-24-one)

Structure for NP0271744 (14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaen-24-one)

3D Structure for NP0271744 (14,26-dihydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12,25-hexaen-24-one)