NP-MRD: Showing NP-Card for Merresectine B (NP0139876)

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Record Information

Version

2.0

Created at

2022-06-29 20:14:44 UTC

Updated at

2022-06-29 20:14:45 UTC

NP-MRD ID

NP0139876

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Merresectine B

Description

Based on a literature review very few articles have been published on Merresectine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222142D          

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M  END

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M  END


  Mrv1652306292222142D          

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    4.0255    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    1.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.5632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9807    1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    3.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  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  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 15 20  1  6  0  0  0
 14 21  1  1  0  0  0
 13 22  1  6  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  7 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 36 38  1  1  0  0  0
 33 38  1  1  0  0  0
 38 39  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139876

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)C1=CC(CC=C(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CC=C(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H45NO8/c1-17(2)6-8-19-12-21(30(37)38-24-14-22-10-11-23(15-24)32(22)5)13-20(9-7-18(3)4)29(19)40-31-28(36)27(35)26(34)25(16-33)39-31/h6-7,12-13,22-28,31,33-36H,8-11,14-16H2,1-5H3/t22-,23+,24?,25-,26-,27+,28-,31+/m1/s1

> <INCHI_KEY>
PTOHHQZBABICAF-OWKCLNIISA-N

> <FORMULA>
C31H45NO8

> <MOLECULAR_WEIGHT>
559.7

> <EXACT_MASS>
559.314517413

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.96852716709515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.4143610973333325

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.196140962944654

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200680217977673

> <JCHEM_PKA_STRONGEST_BASIC>
9.360720907428927

> <JCHEM_POLAR_SURFACE_AREA>
128.92000000000002

> <JCHEM_REFRACTIVITY>
153.02669999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-bis(3-methylbut-2-en-1-yl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       9.054   5.189   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.824   6.523   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.054   7.856   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.514   7.856   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.744   6.523   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.514   5.189   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.744   3.855   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.204   3.855   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.434   5.189   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.204   6.523   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.434   7.856   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.204   9.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.434  10.524   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.204  11.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.744  11.857   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.514  10.524   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.744   9.190   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.054  10.524   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.824  11.857   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.514  13.191   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.434  13.191   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.894  10.524   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.894   5.189   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.124   3.855   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.584   3.855   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.186   5.189   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.186   2.522   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.514   2.522   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.054   2.522   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.744   1.188   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.204   1.188   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.536   2.575   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.035   2.918   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.831   1.958   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.831   0.418   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.035  -0.542   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.536  -0.200   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       2.602   1.188   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       1.062   1.188   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.364   6.523   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   13                                                            
CONECT   23    9   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    7   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   31                                                       
CONECT   38   36   33   39                                                  
CONECT   39   38                                                            
CONECT   40    2                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₅NO₈

Average Mass

559.7000 Da

Monoisotopic Mass

559.31452 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)C1=CC(CC=C(C)C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CC=C(C)C)=C1

InChI Identifier

InChI=1S/C31H45NO8/c1-17(2)6-8-19-12-21(30(37)38-24-14-22-10-11-23(15-24)32(22)5)13-20(9-7-18(3)4)29(19)40-31-28(36)27(35)26(34)25(16-33)39-31/h6-7,12-13,22-28,31,33-36H,8-11,14-16H2,1-5H3/t22-,23+,24?,25-,26-,27+,28-,31+/m1/s1

InChI Key

PTOHHQZBABICAF-OWKCLNIISA-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

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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00051536

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

100927102

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Merresectine B (NP0139876)

MOL for NP0139876 (Merresectine B)

3D MOL for NP0139876 (Merresectine B)

3D SDF for NP0139876 (Merresectine B)

3D-SDF for NP0139876 (Merresectine B)

PDB for NP0139876 (Merresectine B)

3D PDB for NP0139876 (Merresectine B)

SMILES for NP0139876 (Merresectine B)

INCHI for NP0139876 (Merresectine B)

Structure for NP0139876 (Merresectine B)

3D Structure for NP0139876 (Merresectine B)