NP-MRD: Showing NP-Card for (1s,3r,15r,18s,21r,24s,26s)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate (NP0325034)

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Record Information

Version

2.0

Created at

2022-09-12 05:29:05 UTC

Updated at

2022-09-12 05:29:05 UTC

NP-MRD ID

NP0325034

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,15r,18s,21r,24s,26s)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207292D          

 66 71  0  0  1  0            999 V2000
    3.6220    5.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          2D

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M  END


  Mrv1652309122207292D          

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 64 66  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0325034

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@]12C(OC(C)=O)C(OC(C)=O)[C@H]3C(OC(C)=O)[C@@]11O[C@@]3(C)COC(=O)C3=CC=CN=C3CC[C@@](C)(OC(=O)C3=CC=CC=C3)C(=O)O[C@@H](C(OC(C)=O)C2OC(C)=O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C45H51NO20/c1-22(47)57-21-44-36(62-26(5)51)32(59-23(2)48)31-34(61-25(4)50)45(44)43(9,56)35(33(60-24(3)49)37(44)63-27(6)52)64-40(55)41(7,65-38(53)28-14-11-10-12-15-28)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3/t31?,32?,33?,34?,35-,36?,37?,41+,42-,43-,44+,45-/m0/s1

> <INCHI_KEY>
YJDNHPICMWQYIV-FFRNWMPSSA-N

> <FORMULA>
C45H51NO20

> <MOLECULAR_WEIGHT>
925.89

> <EXACT_MASS>
925.300443046

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
24.15680172473261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,15R,18S,21R,24S,26S)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl benzoate

> <JCHEM_LOGP>
1.1726170173333292

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735136636327432

> <JCHEM_PKA_STRONGEST_BASIC>
2.714854836265149

> <JCHEM_POLAR_SURFACE_AREA>
279.05

> <JCHEM_REFRACTIVITY>
214.27610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,15R,18S,21R,24S,26S)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       7.176   9.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.775   7.971   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.995   8.857   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.052   6.138   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.551   4.448   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.970   3.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.815   4.597   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.436   5.125   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.403   3.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.962   4.829   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.733   1.831   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.949   5.822   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.637   7.952   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.935   9.798   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.034  11.457   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.446  10.497   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.395   5.886   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.186   7.296   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.798   7.548   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.852   9.640   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.292   6.948   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.314   8.781   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.829   8.116   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.861   9.513   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.077  11.163   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.369   9.152   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.307  10.374   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.834  10.172   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.422   8.748   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.484   7.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.957   7.729   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.469   5.835   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.116   4.327   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.992   2.706   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       9.377   3.175   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      10.512   1.834   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.009   0.378   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.142  -0.166   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.488   1.250   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.482  -0.178   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.763  -2.012   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.991  -0.965   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.282  -0.927   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.953   0.189   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.484  -0.535   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.208   1.729   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.321   3.093   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.827   2.013   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.293   1.818   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.628   0.647   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.326  -0.314   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.180   0.434   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.363   0.624   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.851   0.974   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.885  -1.020   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.807  -2.957   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.634  -4.405   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.828  -4.301   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       5.242   2.449   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       7.238   2.475   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       9.415   1.560   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.210   2.421   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       9.768  -0.460   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       1.636   4.506   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.104   3.929   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.368   5.561   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   47   59                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   64                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   32                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   21   33                                                       
CONECT   33   32   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   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   53                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46    6   48   64                                             
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   44   54                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   54    6   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   47   17   65   66                                             
CONECT   65   64                                                            
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₅₁NO₂₀

Average Mass

925.8900 Da

Monoisotopic Mass

925.30044 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@]12C(OC(C)=O)C(OC(C)=O)[C@H]3C(OC(C)=O)[C@@]11O[C@@]3(C)COC(=O)C3=CC=CN=C3CC[C@@](C)(OC(=O)C3=CC=CC=C3)C(=O)O[C@@H](C(OC(C)=O)C2OC(C)=O)[C@]1(C)O

InChI Identifier

InChI=1S/C45H51NO20/c1-22(47)57-21-44-36(62-26(5)51)32(59-23(2)48)31-34(61-25(4)50)45(44)43(9,56)35(33(60-24(3)49)37(44)63-27(6)52)64-40(55)41(7,65-38(53)28-14-11-10-12-15-28)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3/t31?,32?,33?,34?,35-,36?,37?,41+,42-,43-,44+,45-/m0/s1

InChI Key

YJDNHPICMWQYIV-FFRNWMPSSA-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
Tripterygium wilfordii	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,15r,18s,21r,24s,26s)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate (NP0325034)

MOL for NP0325034 ((1s,3r,15r,18s,21r,24s,26s)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

3D MOL for NP0325034 ((1s,3r,15r,18s,21r,24s,26s)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

3D SDF for NP0325034 ((1s,3r,15r,18s,21r,24s,26s)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

3D-SDF for NP0325034 ((1s,3r,15r,18s,21r,24s,26s)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

PDB for NP0325034 ((1s,3r,15r,18s,21r,24s,26s)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

3D PDB for NP0325034 ((1s,3r,15r,18s,21r,24s,26s)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

SMILES for NP0325034 ((1s,3r,15r,18s,21r,24s,26s)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

INCHI for NP0325034 ((1s,3r,15r,18s,21r,24s,26s)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

Structure for NP0325034 ((1s,3r,15r,18s,21r,24s,26s)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

3D Structure for NP0325034 ((1s,3r,15r,18s,21r,24s,26s)-19,20,22,23,25-pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)