NP-MRD: Showing NP-Card for kingianin I (NP0040542)

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Record Information

Version

1.0

Created at

2021-06-20 22:40:53 UTC

Updated at

2021-06-30 00:14:31 UTC

NP-MRD ID

NP0040542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kingianin I

Provided By

JEOL Database JEOL Logo

Description

kingianin I is found in Endiandra kingiana. It was first documented in 2011 (Leverrier, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100403D          

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M  END

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    3.6980   -0.5209    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -2.8142    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
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 13 12  2  0
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 29 36  1  0
 36 31  1  0
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 31 32  1  0
  8  9  1  0
 11 10  2  0
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 37 80  1  0
 37 81  1  0
 21 65  1  0
 22 66  1  0
 27 71  1  6
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  4 49  1  0
  3 47  1  0
M  END


  Mrv1652306212100403D          

 86 94  0  0  0  0            999 V2000
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   -4.9922   -2.0210   -2.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -3.1647   -1.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525   -0.9215   -1.6814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4660    0.4635   -2.2573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0284    0.9776   -2.1005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6608    1.2863   -0.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3151    2.0474   -0.3541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7225    2.9057   -1.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3379    3.3832   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    4.4373   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    4.8599    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    4.2158   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    3.1972   -1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    2.7577   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    2.7041   -1.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    3.4952   -0.9313 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6980   -0.5209    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
 16 17  1  0  0  0  0
 33 34  2  0  0  0  0
 38 37  1  0  0  0  0
  7  6  1  0  0  0  0
 21 20  1  0  0  0  0
  6  5  1  0  0  0  0
 17 18  1  0  0  0  0
  5  4  1  0  0  0  0
 18 13  1  0  0  0  0
  4  2  1  0  0  0  0
 21 22  2  0  0  0  0
  2  1  2  0  0  0  0
 19 28  1  0  0  0  0
  2  3  1  0  0  0  0
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  5 50  1  0  0  0  0
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  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  3 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]2([H])C([H])=C([H])[C@@]3([H])[C@@]4([H])C([H])=C([H])[C@]([H])([C@]5([H])[C@]([H])(C([H])([H])C6=C([H])C([H])=C7OC([H])([H])OC7=C6[H])[C@@]([H])(C([H])([H])C(=O)O[H])[C@]45[H])[C@@]3([H])[C@]2([H])[C@@]1([H])C([H])([H])C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O8/c39-33(40)3-1-2-21-22-6-7-23-24-8-9-25(35(23)36(22)26(21)12-19-4-10-29-31(14-19)45-17-43-29)38-27(28(37(24)38)16-34(41)42)13-20-5-11-30-32(15-20)46-18-44-30/h4-11,14-15,21-28,35-38H,1-3,12-13,16-18H2,(H,39,40)(H,41,42)/t21-,22-,23-,24+,25-,26-,27+,28+,35-,36-,37-,38+/m0/s1

> <INCHI_KEY>
RDAOBUMGAVJMJG-VEIJKRFUSA-N

> <FORMULA>
C38H40O8

> <MOLECULAR_WEIGHT>
624.73

> <EXACT_MASS>
624.272318248

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.24147141552298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis[(2H-1,3-benzodioxol-5-yl)methyl]-12-(carboxymethyl)pentacyclo[8.4.2.0^{2,9}.0^{3,6}.0^{11,14}]hexadeca-7,15-dien-5-yl]butanoic acid

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
5.963034892666667

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.5190137028426705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.88770471773334

> <JCHEM_PKA_STRONGEST_BASIC>
-4.435941753748504

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
169.07619999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(2H-1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)pentacyclo[8.4.2.0^{2,9}.0^{3,6}.0^{11,14}]hexadeca-7,15-dien-5-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0      -4.435  -1.971  -3.456  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.992  -2.021  -2.373  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.004  -3.165  -1.661  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.753  -0.922  -1.681  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.466   0.464  -2.257  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.028   0.978  -2.100  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.661   1.286  -0.644  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.315   2.047  -0.354  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.722   2.906  -1.472  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.338   3.383  -1.104  0.00  0.00           C+0
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CONECT    1    2                                                            
CONECT    2    4    1    3                                                  
CONECT    3    2   47                                                       
CONECT    4    5    2   48   49                                             
CONECT    5    6    4   50   51                                             
CONECT    6    7    5   52   53                                             
CONECT    7   20    8    6   54                                             
CONECT    8    7   19    9   55                                             
CONECT    9   10    8   56   57                                             
CONECT   10    9   15   11                                                  
CONECT   11   12   10   58                                                  
CONECT   12   13   11   59                                                  
CONECT   13   14   12   18                                                  
CONECT   14   15   13   16                                                  
CONECT   15   14   10   60                                                  
CONECT   16   14   17                                                       
CONECT   17   16   18   61   62                                             
CONECT   18   17   13                                                       
CONECT   19   20    8   28   63                                             
CONECT   20   19    7   21   64                                             
CONECT   21   20   22   65                                                  
CONECT   22   23   21   66                                                  
CONECT   23   22   28   24   67                                             
CONECT   24   23   30   25   68                                             
CONECT   25   24   26   69                                                  
CONECT   26   27   25   70                                                  
CONECT   27   28   29   26   71                                             
CONECT   28   23   27   72   19                                             
CONECT   29   27   30   36   73                                             
CONECT   30   24   29   31   74                                             
CONECT   31   36   30   32   75                                             
CONECT   32   31   33   76   77                                             
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   78                                                       
CONECT   36   29   31   37   79                                             
CONECT   37   36   38   80   81                                             
CONECT   38   43   39   37                                                  
CONECT   39   40   38   82                                                  
CONECT   40   41   39   83                                                  
CONECT   41   40   42   46                                                  
CONECT   42   43   41   44                                                  
CONECT   43   38   42   84                                                  
CONECT   44   42   45                                                       
CONECT   45   44   46   85   86                                             
CONECT   46   45   41                                                       
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   15                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   43                                                            
CONECT   85   45                                                            
CONECT   86   45                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  188    0
END

RDKit          3D

86 94  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₀O₈

Average Mass

624.7300 Da

Monoisotopic Mass

624.27232 Da

IUPAC Name

4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis[(2H-1,3-benzodioxol-5-yl)methyl]-12-(carboxymethyl)pentacyclo[8.4.2.0^{2,9}.0^{3,6}.0^{11,14}]hexadeca-7,15-dien-5-yl]butanoic acid

Traditional Name

4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(2H-1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)pentacyclo[8.4.2.0^{2,9}.0^{3,6}.0^{11,14}]hexadeca-7,15-dien-5-yl]butanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]2([H])C([H])=C([H])[C@@]3([H])[C@@]4([H])C([H])=C([H])[C@]([H])([C@]5([H])[C@]([H])(C([H])([H])C6=C([H])C([H])=C7OC([H])([H])OC7=C6[H])[C@@]([H])(C([H])([H])C(=O)O[H])[C@]45[H])[C@@]3([H])[C@]2([H])[C@@]1([H])C([H])([H])C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H]

InChI Identifier

InChI=1S/C38H40O8/c39-33(40)3-1-2-21-22-6-7-23-24-8-9-25(35(23)36(22)26(21)12-19-4-10-29-31(14-19)45-17-43-29)38-27(28(37(24)38)16-34(41)42)13-20-5-11-30-32(15-20)46-18-44-30/h4-11,14-15,21-28,35-38H,1-3,12-13,16-18H2,(H,39,40)(H,41,42)/t21-,22-,23-,24+,25-,26-,27+,28+,35-,36-,37-,38+/m0/s1

InChI Key

RDAOBUMGAVJMJG-VEIJKRFUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Endiandra kingiana	JEOL database	Leverrier, A., et al, Phytochem. 72, 1436 (2011)

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	3.49	ALOGPS
logP	5.96	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	169.08 m³·mol⁻¹	ChemAxon
Polarizability	66.24 Å³	ChemAxon
Number of Rings	9	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

Leverrier, A., et al. (2011). Leverrier, A., et al, Phytochem. 72, 1436 (2011). Phytochem..

Showing NP-Card for kingianin I (NP0040542)

MOL for NP0040542 (kingianin I)

3D MOL for NP0040542 (kingianin I)

3D SDF for NP0040542 (kingianin I)

3D-SDF for NP0040542 (kingianin I)

PDB for NP0040542 (kingianin I)

3D PDB for NP0040542 (kingianin I)

SMILES for NP0040542 (kingianin I)

INCHI for NP0040542 (kingianin I)

Structure for NP0040542 (kingianin I)

3D Structure for NP0040542 (kingianin I)