NP-MRD: Showing NP-Card for yungensin b (NP0177332)

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Record Information

Version

2.0

Created at

2022-09-03 15:09:33 UTC

Updated at

2022-09-03 15:09:33 UTC

NP-MRD ID

NP0177332

Secondary Accession Numbers

None

Natural Product Identification

Common Name

yungensin b

Description

yungensin b is found in Elaphoglossum yungense.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217092D          

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M  END

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M  END


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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    5.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    6.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777    6.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831    6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    7.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    8.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615    8.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    9.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740    8.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    5.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 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
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 30 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  2  0  0  0  0
 11 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0177332

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)=C(O)C2=C1OC(C)(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O8/c1-9-10-11-15-27(39)29-31(41)25(30(40)24-17-18-36(6,7)45-33(24)29)20-26-32(42)28(23(5)38)35(44)37(8,34(26)43)19-16-22(4)14-12-13-21(2)3/h13,16-18,40-41,43-44H,9-12,14-15,19-20H2,1-8H3/b22-16+

> <INCHI_KEY>
YYYXTPLPLGBZQD-CJLVFECKSA-N

> <FORMULA>
C37H48O8

> <MOLECULAR_WEIGHT>
620.783

> <EXACT_MASS>
620.334918506

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.99681215362307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6-[(8-hexanoyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

> <JCHEM_LOGP>
8.030247404666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.505340208127052

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1569279431946584

> <JCHEM_PKA_STRONGEST_BASIC>
-4.68064780092307

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
182.11290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6-[(8-hexanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.012   8.880   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.992   8.880   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.465  10.327   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.455  11.507   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.972  11.239   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.928  12.954   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.918  14.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.392  15.581   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.382  16.760   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.855  18.207   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.898  16.493   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.669   7.700   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.627   8.337   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.000   7.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.517   8.973   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.527  10.687   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   39                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   36                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   28                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   16   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   13   35                                                  
CONECT   35   34                                                            
CONECT   36   11   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   45                                                  
CONECT   39   38    8   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   38                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈O₈

Average Mass

620.7830 Da

Monoisotopic Mass

620.33492 Da

IUPAC Name

2-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6-[(8-hexanoyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

Traditional Name

2-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6-[(8-hexanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)=C(O)C2=C1OC(C)(C)C=C2

InChI Identifier

InChI=1S/C37H48O8/c1-9-10-11-15-27(39)29-31(41)25(30(40)24-17-18-36(6,7)45-33(24)29)20-26-32(42)28(23(5)38)35(44)37(8,34(26)43)19-16-22(4)14-12-13-21(2)3/h13,16-18,40-41,43-44H,9-12,14-15,19-20H2,1-8H3/b22-16+

InChI Key

YYYXTPLPLGBZQD-CJLVFECKSA-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
Elaphoglossum yungense	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
logP	8.03	ChemAxon
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	182.11 m³·mol⁻¹	ChemAxon
Polarizability	68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

LOTUS database [Link]

Showing NP-Card for yungensin b (NP0177332)

MOL for NP0177332 (yungensin b)

3D MOL for NP0177332 (yungensin b)

3D SDF for NP0177332 (yungensin b)

3D-SDF for NP0177332 (yungensin b)

PDB for NP0177332 (yungensin b)

3D PDB for NP0177332 (yungensin b)

SMILES for NP0177332 (yungensin b)

INCHI for NP0177332 (yungensin b)

Structure for NP0177332 (yungensin b)

3D Structure for NP0177332 (yungensin b)