NP-MRD: Showing NP-Card for Glycinoeclepin B (NP0086215)

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Record Information

Version

2.0

Created at

2022-04-29 06:33:48 UTC

Updated at

2022-04-29 06:33:48 UTC

NP-MRD ID

NP0086215

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycinoeclepin B

Description

Glycinoeclepin B is found in Phaseolus vulgaris .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208332D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292208332D          

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    2.6525    2.0382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3670    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    3.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    5.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    6.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    6.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506    5.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523   10.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 27  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  2  0  0  0  0
 24 36  2  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
  2 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@H](O)\C=C(/C)C(O)=O)[C@]1(C)CC=C2C(C(O)=O)=C(C[C@]34CC[C@H](O3)C(C)(C)C4=O)C[C@@H](OC(C)=O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22+,23-,29+,30-,31+/m1/s1

> <INCHI_KEY>
RMMQUGYNWLQNHP-WPVFPYPFSA-N

> <FORMULA>
C31H42O9

> <MOLECULAR_WEIGHT>
558.668

> <EXACT_MASS>
558.282882932

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.51361578412889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,7R,7aR)-7-(acetyloxy)-1-[(2R,4S,5E)-6-carboxy-4-hydroxy-6-methylhex-5-en-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-1,7a-dimethyl-2,6,7,7a-tetrahydro-1H-indene-4-carboxylic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.832264675333332

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.829511589890573

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.207020482928118

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8804910711246388

> <JCHEM_POLAR_SURFACE_AREA>
147.43

> <JCHEM_REFRACTIVITY>
147.15410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7R,7aR)-7-(acetyloxy)-1-[(2R,4S,5E)-6-carboxy-4-hydroxy-6-methylhex-5-en-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      12.283  19.688   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.978  18.871   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.033  17.332   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.393  16.610   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.728  16.515   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.783  14.976   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.477  14.159   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.143  14.254   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.198  12.715   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.558  11.993   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.893  11.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.842  10.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.216  13.281   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.692  13.066   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.425  11.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.786  10.827   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.214  10.251   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.841   9.288   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.201   8.566   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.256   7.027   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.616   6.305   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.951   6.210   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.535   8.471   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.175   9.193   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.870   8.376   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.925   6.837   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.336   5.345   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.618   6.115   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.618   4.575   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.101   4.842   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.091   3.128   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.951   3.805   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.285   4.575   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.285   6.115   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.284   6.885   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.120  10.732   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.760  11.454   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.705  12.993   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.454  10.636   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.618  19.593   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   16                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   11   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   34                                             
CONECT   27   26   32                                                       
CONECT   28   26   29   35                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   26                                                       
CONECT   35   28                                                            
CONECT   36   24   15   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
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

C₃₁H₄₂O₉

Average Mass

558.6680 Da

Monoisotopic Mass

558.28288 Da

IUPAC Name

(1S,7R,7aR)-7-(acetyloxy)-1-[(2R,4S,5E)-6-carboxy-4-hydroxy-6-methylhex-5-en-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-1,7a-dimethyl-2,6,7,7a-tetrahydro-1H-indene-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](O)\C=C(/C)C(O)=O)[C@]1(C)CC=C2C(C(O)=O)=C(C[C@]34CC[C@H](O3)C(C)(C)C4=O)C[C@@H](OC(C)=O)[C@]12C

InChI Identifier

InChI=1S/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22+,23-,29+,30-,31+/m1/s1

InChI Key

RMMQUGYNWLQNHP-WPVFPYPFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Phaseolus vulgaris	Plant	KNApSAcK

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
logP	3.55	ALOGPS
logP	3.83	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	147.15 m³·mol⁻¹	ChemAxon
Polarizability	58.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Glycinoeclepin B (NP0086215)

MOL for NP0086215 (Glycinoeclepin B)

3D MOL for NP0086215 (Glycinoeclepin B)

3D SDF for NP0086215 (Glycinoeclepin B)

3D-SDF for NP0086215 (Glycinoeclepin B)

PDB for NP0086215 (Glycinoeclepin B)

3D PDB for NP0086215 (Glycinoeclepin B)

SMILES for NP0086215 (Glycinoeclepin B)

INCHI for NP0086215 (Glycinoeclepin B)

Structure for NP0086215 (Glycinoeclepin B)

3D Structure for NP0086215 (Glycinoeclepin B)