NP-MRD: Showing NP-Card for yungensin a (NP0308263)

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Record Information

Version

2.0

Created at

2022-09-11 01:56:18 UTC

Updated at

2022-09-11 01:56:19 UTC

NP-MRD ID

NP0308263

Secondary Accession Numbers

None

Natural Product Identification

Common Name

yungensin a

Description

yungensin a is found in Elaphoglossum yungense.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112203562D          

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M  END

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    2.8516   -7.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -7.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -7.8753    0.0000 C   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
   -1.4289   -4.9500    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
   -2.8579   -4.1250    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   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 28 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  2  0  0  0  0
  9 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308263

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=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/C35H44O8/c1-9-11-25(37)27-29(39)23(28(38)22-15-16-34(6,7)43-31(22)27)18-24-30(40)26(21(5)36)33(42)35(8,32(24)41)17-14-20(4)13-10-12-19(2)3/h12,14-16,38-39,41-42H,9-11,13,17-18H2,1-8H3/b20-14+

> <INCHI_KEY>
YOGGZLWMZHDOQP-XSFVSMFZSA-N

> <FORMULA>
C35H44O8

> <MOLECULAR_WEIGHT>
592.729

> <EXACT_MASS>
592.303618377

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.88641127140975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
7.141110074666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.5053421722851805

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1569298168777657

> <JCHEM_PKA_STRONGEST_BASIC>
-4.680642859433335

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
172.91090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.183  -6.663   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.807  -8.377   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.710  -8.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.236 -10.092   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.246 -11.271   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.753 -10.359   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.280 -11.806   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.796 -12.074   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.323 -13.521   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.840 -13.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.333 -14.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.905  -4.326   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.528   0.677   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.518  -1.037   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   37                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   34                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   26                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   11   33                                                  
CONECT   33   32                                                            
CONECT   34    9   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36    6   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   36                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄O₈

Average Mass

592.7290 Da

Monoisotopic Mass

592.30362 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCC(=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/C35H44O8/c1-9-11-25(37)27-29(39)23(28(38)22-15-16-34(6,7)43-31(22)27)18-24-30(40)26(21(5)36)33(42)35(8,32(24)41)17-14-20(4)13-10-12-19(2)3/h12,14-16,38-39,41-42H,9-11,13,17-18H2,1-8H3/b20-14+

InChI Key

YOGGZLWMZHDOQP-XSFVSMFZSA-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	7.14	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	11	ChemAxon
Refractivity	172.91 m³·mol⁻¹	ChemAxon
Polarizability	63.89 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 a (NP0308263)

MOL for NP0308263 (yungensin a)

3D MOL for NP0308263 (yungensin a)

3D SDF for NP0308263 (yungensin a)

3D-SDF for NP0308263 (yungensin a)

PDB for NP0308263 (yungensin a)

3D PDB for NP0308263 (yungensin a)

SMILES for NP0308263 (yungensin a)

INCHI for NP0308263 (yungensin a)

Structure for NP0308263 (yungensin a)

3D Structure for NP0308263 (yungensin a)