NP-MRD: Showing NP-Card for [3,4,5-trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate (NP0296795)

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Record Information

Version

2.0

Created at

2022-09-10 06:36:07 UTC

Updated at

2022-09-10 06:36:07 UTC

NP-MRD ID

NP0296795

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4,5-trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate

Description

[3,4,5-Trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]Tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. [3,4,5-trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate is found in Rubia cordifolia. [3,4,5-Trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]Tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241514552D          

 69 74  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  6 68  1  0  0  0  0
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  3 69  1  0  0  0  0
M  END

     RDKit          3D

129134  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241514552D          

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M  END
> <DATABASE_ID>
NP0296795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC2N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C3CC4=CC=C(OC5OC(COC(C)=O)C(O)C(O)C5O)C(OC5=CC=C(CC(N(C)C(=O)C(C)NC2=O)C(=O)N3C)C=C5)=C4)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H60N6O15/c1-24-42(59)50-25(2)45(62)52(5)33(19-28-9-14-31(65-8)15-10-28)44(61)51-26(3)46(63)54(7)35-20-29-11-16-32(17-12-29)67-37-22-30(21-34(43(60)49-24)53(6)47(35)64)13-18-36(37)68-48-41(58)40(57)39(56)38(69-48)23-66-27(4)55/h9-18,22,24-26,33-35,38-41,48,56-58H,19-21,23H2,1-8H3,(H,49,60)(H,50,59)(H,51,61)

> <INCHI_KEY>
SZTUUTSOEYYVOX-UHFFFAOYSA-N

> <FORMULA>
C48H60N6O15

> <MOLECULAR_WEIGHT>
961.035

> <EXACT_MASS>
960.411665256

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
97.69457271543843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-trihydroxy-6-({10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaen-24-yl}oxy)oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
-0.34024458733333507

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.931807103889112

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.476232597451501

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5742460733559516

> <JCHEM_POLAR_SURFACE_AREA>
272.14

> <JCHEM_REFRACTIVITY>
242.25429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-({10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaen-24-yl}oxy)oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.814  11.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.481  10.562   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.485   9.022   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.848   8.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.845   6.709   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.491   5.942   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.494   4.393   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.961   3.704   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.968   2.159   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.699   0.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.208   1.151   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.777   1.375   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.074  -0.392   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.376  -1.306   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.270  -1.157   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.541  -2.681   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.344  -3.751   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.924  -3.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.802  -4.970   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.119  -2.395   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.514  -3.035   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.414  -4.642   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.882  -2.308   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.765  -3.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.318  -4.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.004  -2.518   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.050  -1.432   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.487  -1.934   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.653  -1.163   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.047  -1.185   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.838   0.136   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.378   0.112   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.169   1.433   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.420   2.779   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.211   4.100   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.751   4.076   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.463   5.446   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.127  -1.234   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.666  -1.258   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.336  -2.555   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.084  -3.901   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.796  -2.531   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.005  -3.852   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.052  -3.343   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.241  -2.188   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.484  -0.577   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.078   0.887   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.149   2.187   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.571   2.094   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.961   2.542   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.414   2.076   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       6.992   2.768   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       5.748   3.420   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.413   4.210   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.518   5.439   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.007   4.873   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.032   6.479   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       3.674   4.075   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       2.215   4.605   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.096   6.249   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       7.607   0.677   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       6.031   0.985   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0       6.855  -0.695   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       5.478  -1.262   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.999   0.678   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.949  -0.515   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.871  -4.433   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.823   6.714   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.820   8.254   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   69                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   68                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   59                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   63                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   67                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   44                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   30   43                                                  
CONECT   43   42                                                            
CONECT   44   28   45   67                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   66                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   65                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   61                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58    8   60                                                  
CONECT   60   59                                                            
CONECT   61   51   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   23   64                                                  
CONECT   64   63                                                            
CONECT   65   49   66                                                       
CONECT   66   65   46                                                       
CONECT   67   44   25                                                       
CONECT   68    6   69                                                       
CONECT   69   68    3                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

View in JSmol

Synonyms

Value	Source
[3,4,5-Trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2,.1,]tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetic acid	Generator
[3,4,5-Trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₄₈H₆₀N₆O₁₅

Average Mass

961.0350 Da

Monoisotopic Mass

960.41167 Da

IUPAC Name

[3,4,5-trihydroxy-6-({10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaen-24-yl}oxy)oxan-2-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC2N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C3CC4=CC=C(OC5OC(COC(C)=O)C(O)C(O)C5O)C(OC5=CC=C(CC(N(C)C(=O)C(C)NC2=O)C(=O)N3C)C=C5)=C4)C=C1

InChI Identifier

InChI=1S/C48H60N6O15/c1-24-42(59)50-25(2)45(62)52(5)33(19-28-9-14-31(65-8)15-10-28)44(61)51-26(3)46(63)54(7)35-20-29-11-16-32(17-12-29)67-37-22-30(21-34(43(60)49-24)53(6)47(35)64)13-18-36(37)68-48-41(58)40(57)39(56)38(69-48)23-66-27(4)55/h9-18,22,24-26,33-35,38-41,48,56-58H,19-21,23H2,1-8H3,(H,49,60)(H,50,59)(H,51,61)

InChI Key

SZTUUTSOEYYVOX-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
Rubia cordifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Lignan glycoside
Oxyneolignan skeleton
Phenolic glycoside
Macrolactam
Diaryl ether
Glycosyl compound
O-glycosyl compound
Alpha-amino acid or derivatives
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Carboxylic acid ester
Secondary alcohol
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Ether
Acetal
Polyol
Organooxygen compound
Alcohol
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
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	1.93	ALOGPS
logP	-0.34	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.48	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	272.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	242.25 m³·mol⁻¹	ChemAxon
Polarizability	97.69 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	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

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 [3,4,5-trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate (NP0296795)

MOL for NP0296795 ([3,4,5-trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate)

3D MOL for NP0296795 ([3,4,5-trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate)

3D SDF for NP0296795 ([3,4,5-trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate)

3D-SDF for NP0296795 ([3,4,5-trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate)

PDB for NP0296795 ([3,4,5-trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate)

3D PDB for NP0296795 ([3,4,5-trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate)

SMILES for NP0296795 ([3,4,5-trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate)

INCHI for NP0296795 ([3,4,5-trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate)

Structure for NP0296795 ([3,4,5-trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate)

3D Structure for NP0296795 ([3,4,5-trihydroxy-6-({2,5,11-trihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-24-yl}oxy)oxan-2-yl]methyl acetate)