NP-MRD: Showing NP-Card for 3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4,6,8,10,17,22,27-nonaen-21-yl octa-2,4-dienoate (NP0167488)

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Record Information

Version

2.0

Created at

2022-09-03 03:04:36 UTC

Updated at

2022-09-03 03:04:36 UTC

NP-MRD ID

NP0167488

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4,6,8,10,17,22,27-nonaen-21-yl octa-2,4-dienoate

Description

3,5,10,28-Tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]Nonacosa-1(29),2(11),3,5,7,9,17,22,27-nonaen-21-yl octa-2,4-dienoate belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on 3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]Nonacosa-1(29),2(11),3,5,7,9,17,22,27-nonaen-21-yl octa-2,4-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205042D          

 45 51  0  0  0  0            999 V2000
   -4.1692    5.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309032205042D          

 45 51  0  0  0  0            999 V2000
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   -1.2188   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -1.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -1.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842    0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    0.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910    1.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -1.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -2.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986   -1.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    1.3516    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 15 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  2  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC=CC=CC(=O)OC1C=CCC2C1OC1=C3OCOC4CC5=C(C(O)=C6C(O)=NC(C)=CC6=C5O)C(C(O)=C1C2=O)=C34

> <INCHI_IDENTIFIER>
InChI=1S/C34H31NO10/c1-3-4-5-6-7-11-21(36)44-19-10-8-9-16-28(38)26-30(40)25-22-18(27(37)17-12-15(2)35-34(41)23(17)29(22)39)13-20-24(25)32(43-14-42-20)33(26)45-31(16)19/h5-8,10-12,16,19-20,31,37,39-40H,3-4,9,13-14H2,1-2H3,(H,35,41)

> <INCHI_KEY>
WAGVNGRLPTURIF-UHFFFAOYSA-N

> <FORMULA>
C34H31NO10

> <MOLECULAR_WEIGHT>
613.619

> <EXACT_MASS>
613.194796202

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
65.45695053172938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2(11),3,5,7,9,17,22,27-nonaen-21-yl octa-2,4-dienoate

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
6.064245383333333

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.637355892334064

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.300973743892488

> <JCHEM_PKA_STRONGEST_BASIC>
1.2780778564684954

> <JCHEM_POLAR_SURFACE_AREA>
164.87000000000003

> <JCHEM_REFRACTIVITY>
164.8065

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2(11),3,5,7,9,17,22,27-nonaen-21-yl octa-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.782  10.826   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.171   9.412   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.088   8.176   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.476   6.763   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.394   5.526   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.782   4.113   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.700   2.876   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.088   1.463   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.006   0.227   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.559   1.286   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.947  -0.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.865  -1.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.253  -2.777   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.723  -2.953   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.805  -1.717   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.275  -1.893   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.663  -3.307   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.357  -0.657   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.173  -0.833   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.785  -2.247   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.091   0.403   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.479   1.816   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.051   1.993   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.969   0.756   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.499   0.933   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.417  -0.303   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.663   3.406   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.745   4.643   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.785   4.466   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.397   3.053   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.926   2.876   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.538   1.463   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.620   0.227   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.232  -1.187   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.314  -2.423   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.762  -1.363   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.374  -2.777   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.456  -4.013   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       6.904  -2.953   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       7.822  -1.717   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.352  -1.893   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.210  -0.303   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.680  -0.127   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.068   1.286   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.986   2.523   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   33                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   18   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   11   15                                                  
CONECT   27   23   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   22   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   44                                                  
CONECT   33   32   21   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   36   44                                                  
CONECT   44   43   32   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Value	Source
3,5,10,28-Tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0,.0,.0,.0,.0,]nonacosa-1(29),2(11),3,5,7,9,17,22,27-nonaen-21-yl octa-2,4-dienoic acid	Generator

Chemical Formula

C₃₄H₃₁NO₁₀

Average Mass

613.6190 Da

Monoisotopic Mass

613.19480 Da

IUPAC Name

3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2(11),3,5,7,9,17,22,27-nonaen-21-yl octa-2,4-dienoate

Traditional Name

3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2(11),3,5,7,9,17,22,27-nonaen-21-yl octa-2,4-dienoate

CAS Registry Number

Not Available

SMILES

CCCC=CC=CC(=O)OC1C=CCC2C1OC1=C3OCOC4CC5=C(C(O)=C6C(O)=NC(C)=CC6=C5O)C(C(O)=C1C2=O)=C34

InChI Identifier

InChI=1S/C34H31NO10/c1-3-4-5-6-7-11-21(36)44-19-10-8-9-16-28(38)26-30(40)25-22-18(27(37)17-12-15(2)35-34(41)23(17)29(22)39)13-20-24(25)32(43-14-42-20)33(26)45-31(16)19/h5-8,10-12,16,19-20,31,37,39-40H,3-4,9,13-14H2,1-2H3,(H,35,41)

InChI Key

WAGVNGRLPTURIF-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 xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Phenanthrene
Naphthopyran
1-naphthol
Isoquinolone
Chromone
Naphthalene
Isoquinoline
Aryl alkyl ketone
Aryl ketone
Methylpyridine
Pyridinone
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Pyridine
Pyran
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactam
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	4.92	ALOGPS
logP	6.06	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.3	ChemAxon
pKa (Strongest Basic)	1.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.87 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	164.81 m³·mol⁻¹	ChemAxon
Polarizability	65.46 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

162814843

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4,6,8,10,17,22,27-nonaen-21-yl octa-2,4-dienoate (NP0167488)

MOL for NP0167488 (3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4,6,8,10,17,22,27-nonaen-21-yl octa-2,4-dienoate)

3D MOL for NP0167488 (3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4,6,8,10,17,22,27-nonaen-21-yl octa-2,4-dienoate)

3D SDF for NP0167488 (3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4,6,8,10,17,22,27-nonaen-21-yl octa-2,4-dienoate)

3D-SDF for NP0167488 (3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4,6,8,10,17,22,27-nonaen-21-yl octa-2,4-dienoate)

PDB for NP0167488 (3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4,6,8,10,17,22,27-nonaen-21-yl octa-2,4-dienoate)

3D PDB for NP0167488 (3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4,6,8,10,17,22,27-nonaen-21-yl octa-2,4-dienoate)

SMILES for NP0167488 (3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4,6,8,10,17,22,27-nonaen-21-yl octa-2,4-dienoate)

INCHI for NP0167488 (3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4,6,8,10,17,22,27-nonaen-21-yl octa-2,4-dienoate)

Structure for NP0167488 (3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4,6,8,10,17,22,27-nonaen-21-yl octa-2,4-dienoate)

3D Structure for NP0167488 (3,5,10,28-tetrahydroxy-7-methyl-26-oxo-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2,4,6,8,10,17,22,27-nonaen-21-yl octa-2,4-dienoate)