NP-MRD: Showing NP-Card for Favodehyde G (NP0332449)

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Record Information

Version

1.0

Created at

2024-01-30 08:00:48 UTC

Updated at

2024-04-19 10:08:14 UTC

NP-MRD ID

NP0332449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Favodehyde G

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01302408002D          

 22 23  0  0  1  0            999 V2000
    4.4358    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6188    1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563    0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563    1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    2.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    1.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  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
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  2  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C1=CC2=C(OC[C@H](OCC=C(C)C)C(C)(C)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O4/c1-12(2)7-8-19-16-11-20-14-6-5-13(10-18)9-15(14)21-17(16,3)4/h5-7,9-10,16H,8,11H2,1-4H3/t16-/m0/s1

> <INCHI_KEY>
LVUQPLQUOJVXQX-INIZCTEOSA-N

> <FORMULA>
C17H22O4

> <MOLECULAR_WEIGHT>
290.359

> <EXACT_MASS>
290.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.894938006917165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

> <JCHEM_LOGP>
3.2700700303333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.072683384899644

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
82.48830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepine-7-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JAN-24         0                                  
HETATM    1  C   UNK     0       8.280   4.970   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.280   3.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.948   2.042   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.488   2.042   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.258   0.709   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.798   0.709   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.568   2.042   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.798   3.376   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.108   2.042   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.280   0.655   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.779   0.312   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.782   3.773   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.779   3.773   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.575   2.812   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.575   1.272   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.241   0.502   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.907   1.272   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.907   2.812   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.574   3.582   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       1.574   5.122   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0       0.240   2.812   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.241   3.582   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12   13                                             
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11                                                       
CONECT   11   10   15                                                       
CONECT   12    2                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   14                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂O₄

Average Mass

290.3590 Da

Monoisotopic Mass

290.15181 Da

IUPAC Name

(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

Traditional Name

(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepine-7-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]C(=O)C1=CC2=C(OC[C@H](OCC=C(C)C)C(C)(C)O2)C=C1

InChI Identifier

InChI=1S/C17H22O4/c1-12(2)7-8-19-16-11-20-14-6-5-13(10-18)9-15(14)21-17(16,3)4/h5-7,9-10,16H,8,11H2,1-4H3/t16-/m0/s1

InChI Key

LVUQPLQUOJVXQX-INIZCTEOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	jittra.kor@biotec.or.th	Not Available	Jittra Kornsakulkarn	2024-01-30	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	jittra.kor@biotec.or.th	Not Available	Jittra Kornsakulkarn	2024-01-30	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, C3D6O, experimental)	jittra.kor@biotec.or.th	Not Available	Jittra Kornsakulkarn	2024-01-30	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	jittra.kor@biotec.or.th	Not Available	Jittra Kornsakulkarn	2024-01-30	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, C3D6O, experimental)	jittra.kor@biotec.or.th	Not Available	Jittra Kornsakulkarn	2024-01-30	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	jittra.kor@biotec.or.th	Not Available	Jittra Kornsakulkarn	2024-01-30	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	jittra.kor@biotec.or.th	Not Available	Jittra Kornsakulkarn	2024-01-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500.034200252 MHz, C3D6O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.746474097 MHz, C3D6O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.746474097 MHz, C3D6O, 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

Not Available

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	3.27	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	82.49 m³·mol⁻¹	ChemAxon
Polarizability	31.89 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

Not Available

Showing NP-Card for Favodehyde G (NP0332449)

MOL for NP0332449 (Favodehyde G)

3D MOL for NP0332449 (Favodehyde G)

3D SDF for NP0332449 (Favodehyde G)

3D-SDF for NP0332449 (Favodehyde G)

PDB for NP0332449 (Favodehyde G)

3D PDB for NP0332449 (Favodehyde G)

SMILES for NP0332449 (Favodehyde G)

INCHI for NP0332449 (Favodehyde G)

Structure for NP0332449 (Favodehyde G)

3D Structure for NP0332449 (Favodehyde G)