NP-MRD: Showing NP-Card for (2r,3e,5e,7s,9e,11e,13s,19r)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate (NP0188093)

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Record Information

Version

2.0

Created at

2022-09-04 04:21:39 UTC

Updated at

2022-09-04 04:21:39 UTC

NP-MRD ID

NP0188093

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3e,5e,7s,9e,11e,13s,19r)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate

Description

(2r,3e,5e,7s,9e,11e,13s,19r)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate is found in Streptomyces rochei.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042206212D          

 36 37  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309042206212D          

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 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0188093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C2C[C@H](OC(C)=O)\C=C/C(/C)=C\C[C@H](O)\C=C/C(/C)=C\[C@@H](NC(=O)C(C)=O)C(C)(C(=O)O2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8-,12-9-,15-7-,16-13-/t17-,20+,21-,22?,23-,27?/m1/s1

> <INCHI_KEY>
LSNBAGMWJRMBEO-JRMGAPNISA-N

> <FORMULA>
C27H35NO8

> <MOLECULAR_WEIGHT>
501.576

> <EXACT_MASS>
501.236267091

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.60986056508679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3E,5E,7S,9E,11E,13S,19R)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate

> <JCHEM_LOGP>
2.5178151490000014

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.110467364749937

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.966693390014658

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5860457524928822

> <JCHEM_POLAR_SURFACE_AREA>
136.07

> <JCHEM_REFRACTIVITY>
135.227

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3E,5E,7S,9E,11E,13S,19R)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.420   5.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.083   4.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.619   4.120   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.212   2.970   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.875   1.581   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.498   1.886   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.066   1.447   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.337   0.382   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.539   1.344   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.047  -0.992   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.215  -2.534   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.814  -4.032   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.204  -4.697   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.901  -5.284   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.599  -6.122   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.087  -6.447   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.131  -7.986   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.536  -6.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.165  -5.445   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.093  -6.551   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.515  -8.032   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.008  -8.407   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.443  -9.138   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.865 -10.619   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.949  -8.763   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.322  -4.033   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.152  -5.035   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.725  -3.332   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.986  -4.217   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.904  -1.815   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.736  -0.811   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.664   0.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.340  -1.522   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.090  -0.622   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.116  -3.032   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.678  -3.582   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   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19   27   28   35                                             
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31    5                                                       
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₅NO₈

Average Mass

501.5760 Da

Monoisotopic Mass

501.23627 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C2C[C@H](OC(C)=O)\C=C/C(/C)=C\C[C@H](O)\C=C/C(/C)=C\[C@@H](NC(=O)C(C)=O)C(C)(C(=O)O2)C1=O

InChI Identifier

InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8-,12-9-,15-7-,16-13-/t17-,20+,21-,22?,23-,27?/m1/s1

InChI Key

LSNBAGMWJRMBEO-JRMGAPNISA-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
Streptomyces rochei	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 (2r,3e,5e,7s,9e,11e,13s,19r)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate (NP0188093)

MOL for NP0188093 ((2r,3e,5e,7s,9e,11e,13s,19r)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate)

3D MOL for NP0188093 ((2r,3e,5e,7s,9e,11e,13s,19r)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate)

3D SDF for NP0188093 ((2r,3e,5e,7s,9e,11e,13s,19r)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate)

3D-SDF for NP0188093 ((2r,3e,5e,7s,9e,11e,13s,19r)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate)

PDB for NP0188093 ((2r,3e,5e,7s,9e,11e,13s,19r)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate)

3D PDB for NP0188093 ((2r,3e,5e,7s,9e,11e,13s,19r)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate)

SMILES for NP0188093 ((2r,3e,5e,7s,9e,11e,13s,19r)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate)

INCHI for NP0188093 ((2r,3e,5e,7s,9e,11e,13s,19r)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate)

Structure for NP0188093 ((2r,3e,5e,7s,9e,11e,13s,19r)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate)

3D Structure for NP0188093 ((2r,3e,5e,7s,9e,11e,13s,19r)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanamido)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl acetate)