NP-MRD: Showing NP-Card for (1s,3s,17r,18s,19r,20r,21r,22r,23s,24r,25r)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate (NP0322391)

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Record Information

Version

2.0

Created at

2022-09-12 01:08:14 UTC

Updated at

2022-09-12 01:08:14 UTC

NP-MRD ID

NP0322391

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3s,17r,18s,19r,20r,21r,22r,23s,24r,25r)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate

Description

WILFORNINE F belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. (1s,3s,17r,18s,19r,20r,21r,22r,23s,24r,25r)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate is found in Tripterygium wilfordii. Based on a literature review very few articles have been published on WILFORNINE F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122203082D          

 59 64  0  0  1  0            999 V2000
   -0.0264    0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0933   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -1.4365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3841    1.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  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  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 35 34  1  6  0  0  0
  6 35  1  0  0  0  0
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M  END

     RDKit          2D

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 59106  1  0
M  END


  Mrv1652309122203082D          

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  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
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 22 23  2  0  0  0  0
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 26 27  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 35 34  1  6  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 46 36  1  6  0  0  0
 32 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 47 52  1  0  0  0  0
  6 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 35 57  1  0  0  0  0
 14 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0322391

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(C)C(=O)O[C@@H]2[C@@H](O)[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4[C@@H](OC(=O)C5=CC=CC=C5)[C@]3(O[C@]4(C)COC(=O)C3=CC=CN=C13)[C@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H47NO17/c1-19-20(2)35(48)58-32-29(47)33(55-23(5)45)40(18-52-21(3)43)34(56-24(6)46)30(54-22(4)44)27-31(57-36(49)25-13-10-9-11-14-25)41(40,39(32,8)51)59-38(27,7)17-53-37(50)26-15-12-16-42-28(19)26/h9-16,19-20,27,29-34,47,51H,17-18H2,1-8H3/t19?,20?,27-,29+,30+,31+,32+,33-,34-,38+,39+,40+,41-/m0/s1

> <INCHI_KEY>
XQNQTIUIVUUUGE-JXASXZNISA-N

> <FORMULA>
C41H47NO17

> <MOLECULAR_WEIGHT>
825.817

> <EXACT_MASS>
825.284399057

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
28.081542591554133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,17R,18S,19R,20R,21R,22R,23S,24R,25R)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-24-yl benzoate

> <JCHEM_LOGP>
1.3700701229999968

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.317140278505988

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.562216570038991

> <JCHEM_PKA_STRONGEST_BASIC>
2.6118354071921566

> <JCHEM_POLAR_SURFACE_AREA>
246.67999999999992

> <JCHEM_REFRACTIVITY>
194.31559999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,17R,18S,19R,20R,21R,22R,23S,24R,25R)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-24-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      -0.049   1.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.927   0.479   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.565  -0.067   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.482  -0.133   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.908  -1.276   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.306  -2.682   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.447  -1.103   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.440   0.737   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.553   2.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.336   3.929   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.450   3.701   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.835  -0.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.415   1.098   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.183  -1.181   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.534  -0.331   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.980   0.289   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.199   1.905   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.475  -0.162   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.322   1.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.400  -1.418   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.739  -0.512   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.550  -2.975   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      15.085  -2.855   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      15.957  -4.124   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.294  -5.514   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.759  -5.634   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.887  -4.365   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.619  -5.335   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.151  -6.881   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.172  -5.949   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.657  -6.407   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.068  -6.183   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.085  -7.819   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.779  -4.726   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.697  -3.523   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.964  -4.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.591  -4.104   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.894  -4.405   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.352  -3.907   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.357  -5.889   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.574  -7.157   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.151  -8.637   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.657  -9.012   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.586  -7.905   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.009  -6.424   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.420  -5.908   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.969  -5.135   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.839  -6.544   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.281  -8.207   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.922  -9.260   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.668  -9.264   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.889  -3.519   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.069  -3.088   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.139  -3.562   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.190  -4.549   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.419  -2.970   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.059  -2.729   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.484  -3.377   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.482  -1.987   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   35   52                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   57                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   46                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34    6   36   57                                             
CONECT   36   35   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   36   32   47                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47    6   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   35   14   58   59                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₇NO₁₇

Average Mass

825.8170 Da

Monoisotopic Mass

825.28440 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1C(C)C(=O)O[C@@H]2[C@@H](O)[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4[C@@H](OC(=O)C5=CC=CC=C5)[C@]3(O[C@]4(C)COC(=O)C3=CC=CN=C13)[C@]2(C)O

InChI Identifier

InChI=1S/C41H47NO17/c1-19-20(2)35(48)58-32-29(47)33(55-23(5)45)40(18-52-21(3)43)34(56-24(6)46)30(54-22(4)44)27-31(57-36(49)25-13-10-9-11-14-25)41(40,39(32,8)51)59-38(27,7)17-53-37(50)26-15-12-16-42-28(19)26/h9-16,19-20,27,29-34,47,51H,17-18H2,1-8H3/t19?,20?,27-,29+,30+,31+,32+,33-,34-,38+,39+,40+,41-/m0/s1

InChI Key

XQNQTIUIVUUUGE-JXASXZNISA-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

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Evoninate alkaloid
Terpene lactone
Sesquiterpenoid
Agarofuran
Benzoate ester
Pyridine carboxylic acid
Benzoic acid or derivatives
Benzoyl
Oxepane
Benzenoid
Pyridine
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00046517

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

101109643

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3s,17r,18s,19r,20r,21r,22r,23s,24r,25r)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate (NP0322391)

MOL for NP0322391 ((1s,3s,17r,18s,19r,20r,21r,22r,23s,24r,25r)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

3D MOL for NP0322391 ((1s,3s,17r,18s,19r,20r,21r,22r,23s,24r,25r)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

3D SDF for NP0322391 ((1s,3s,17r,18s,19r,20r,21r,22r,23s,24r,25r)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

3D-SDF for NP0322391 ((1s,3s,17r,18s,19r,20r,21r,22r,23s,24r,25r)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

PDB for NP0322391 ((1s,3s,17r,18s,19r,20r,21r,22r,23s,24r,25r)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

3D PDB for NP0322391 ((1s,3s,17r,18s,19r,20r,21r,22r,23s,24r,25r)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

SMILES for NP0322391 ((1s,3s,17r,18s,19r,20r,21r,22r,23s,24r,25r)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

INCHI for NP0322391 ((1s,3s,17r,18s,19r,20r,21r,22r,23s,24r,25r)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

Structure for NP0322391 ((1s,3s,17r,18s,19r,20r,21r,22r,23s,24r,25r)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

3D Structure for NP0322391 ((1s,3s,17r,18s,19r,20r,21r,22r,23s,24r,25r)-19,21,22-tris(acetyloxy)-20-[(acetyloxy)methyl]-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)