NP-MRD: Showing NP-Card for Inujaponin I (NP0044113)

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Record Information

Version

1.0

Created at

2021-11-12 23:50:51 UTC

Updated at

2021-11-26 17:45:34 UTC

NP-MRD ID

NP0044113

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Inujaponin I

Description

It was first documented in 2016 (PMID: 27452450).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652311132100502D          

 27 28  0  0  1  0            999 V2000
    0.3517   -1.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3261    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    2.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  1  0  0  0
M  END

     RDKit          3D

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  1 26  1  0
  1 27  1  0
M  END


  Mrv1652311132100502D          

 27 28  0  0  1  0            999 V2000
    0.3517   -1.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   -2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -2.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -0.6423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3916   -0.2844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5752    0.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0608    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    1.1649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1222    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    2.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    0.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -0.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2292    0.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -1.1086    0.0000 H   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
  4  6  1  0  0  0  0
  2  7  2  0  0  0  0
  8  1  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0044113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@H](C)C(CCC(C)=O)=C[C@@H](OC(=O)CC(C)C)[C@]1([H])C(=C)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-11(2)8-18(22)24-17-10-15(7-6-13(4)21)12(3)9-16-19(17)14(5)20(23)25-16/h10-12,16-17,19H,5-9H2,1-4H3/t12-,16+,17+,19+/m0/s1

> <INCHI_KEY>
SZNNBCAVBUIFNA-ZHCSWWCTSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.439

> <EXACT_MASS>
348.193674002

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.720250622434214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,4R,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-4-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
3.3146484393333324

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.595418991299645

> <JCHEM_PKA_STRONGEST_BASIC>
-6.56089500942537

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
94.21059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,4R,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-3aH,4H,7H,8H,8aH-cyclohepta[b]furan-4-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-21         0                                  
HETATM    1  O   UNK     0       0.657  -2.739   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.990  -3.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.324  -2.739   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.658  -3.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.991  -2.739   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.658  -5.049   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.990  -5.049   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.657  -1.199   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.731  -0.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.074   0.971   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.113   2.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.427   2.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.095   3.562   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.387   0.971   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.888   1.313   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.342   2.785   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.843   3.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.891   1.999   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.297   4.599   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.044  -0.531   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.607   1.109   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.213  -0.307   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.714  -0.650   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.053  -1.321   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.191  -2.855   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       0.428   0.628   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.662  -2.069   0.000  0.00  0.00           H+0
CONECT    1    2    8                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2                                                            
CONECT    8    1    9   20                                                  
CONECT    9    8   10   24   27                                             
CONECT   10    9   11   21   26                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14    8                                                       
CONECT   21   10   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    9   25                                                  
CONECT   25   24                                                            
CONECT   26   10                                                            
CONECT   27    9                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₅

Average Mass

348.4390 Da

Monoisotopic Mass

348.19367 Da

IUPAC Name

(3aR,4R,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-4-yl 3-methylbutanoate

Traditional Name

(3aR,4R,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-3aH,4H,7H,8H,8aH-cyclohepta[b]furan-4-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@H](C)C(CCC(C)=O)=C[C@@H](OC(=O)CC(C)C)[C@]1([H])C(=C)C(=O)O2

InChI Identifier

InChI=1S/C20H28O5/c1-11(2)8-18(22)24-17-10-15(7-6-13(4)21)12(3)9-16-19(17)14(5)20(23)25-16/h10-12,16-17,19H,5-9H2,1-4H3/t12-,16+,17+,19+/m0/s1

InChI Key

SZNNBCAVBUIFNA-ZHCSWWCTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, 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

Inula japonica

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	2.27	ALOGPS
logP	3.31	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.21 m³·mol⁻¹	ChemAxon
Polarizability	37.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Wu XD, Ding LF, Tu WC, Yang H, Su J, Peng LY, Li Y, Zhao QS: Bioactive sesquiterpenoids from the flowers of Inula japonica. Phytochemistry. 2016 Sep;129:68-76. doi: 10.1016/j.phytochem.2016.07.008. Epub 2016 Jul 21. [PubMed:27452450 ]

Showing NP-Card for Inujaponin I (NP0044113)

MOL for NP0044113 (Inujaponin I)

3D MOL for NP0044113 (Inujaponin I)

3D SDF for NP0044113 (Inujaponin I)

3D-SDF for NP0044113 (Inujaponin I)

PDB for NP0044113 (Inujaponin I)

3D PDB for NP0044113 (Inujaponin I)

SMILES for NP0044113 (Inujaponin I)

INCHI for NP0044113 (Inujaponin I)

Structure for NP0044113 (Inujaponin I)

3D Structure for NP0044113 (Inujaponin I)