NP-MRD: Showing NP-Card for (2e,4e)-n-[5,6'-dihydroxy-6'-(2-oxopropyl)-3h-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0³,⁵]octan]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid (NP0216915)

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Record Information

Version

2.0

Created at

2022-09-05 17:04:23 UTC

Updated at

2022-09-05 17:04:23 UTC

NP-MRD ID

NP0216915

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e)-n-[5,6'-dihydroxy-6'-(2-oxopropyl)-3h-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0³,⁵]octan]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid

Description

(2E,4E)-N-[5,6'-Dihydroxy-6'-(2-oxopropyl)spiro[3H-furan-2,2'-4,8-dioxatricyclo[5.1.0.03,5]Octane]-4-yl]-4,6-dimethyldodeca-2,4-dienamide belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Based on a literature review very few articles have been published on (2E,4E)-N-[5,6'-Dihydroxy-6'-(2-oxopropyl)spiro[3H-furan-2,2'-4,8-dioxatricyclo[5.1.0.03,5]Octane]-4-yl]-4,6-dimethyldodeca-2,4-dienamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052219042D          

 34 37  0  0  0  0            999 V2000
    0.9298   -9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7877   -9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -9.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166   -9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309052219042D          

 34 37  0  0  0  0            999 V2000
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 26 28  1  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
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 34  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(C)\C=C(/C)\C=C\C(O)=NC1=C(O)OC2(C1)C1OC1C(O)(CC(C)=O)C1OC21

> <INCHI_IDENTIFIER>
InChI=1S/C26H37NO7/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(29)27-18-14-26(34-24(18)30)22-20(32-22)25(31,13-17(4)28)21-23(26)33-21/h10-12,15,20-23,30-31H,5-9,13-14H2,1-4H3,(H,27,29)/b11-10+,16-12+

> <INCHI_KEY>
GAXSBTPBRCCBGT-NJLIKGMNSA-N

> <FORMULA>
C26H37NO7

> <MOLECULAR_WEIGHT>
475.582

> <EXACT_MASS>
475.257002535

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.17851180765378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-N-[5,6'-dihydroxy-6'-(2-oxopropyl)-3H-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0^{3,5}]octane]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid

> <JCHEM_LOGP>
3.742198557000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.643767211290413

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.954202970210773

> <JCHEM_PKA_STRONGEST_BASIC>
1.8141358463929969

> <JCHEM_POLAR_SURFACE_AREA>
124.41000000000003

> <JCHEM_REFRACTIVITY>
137.23499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-N-[5,6'-dihydroxy-6'-(2-oxopropyl)-3H-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0^{3,5}]octane]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.736 -17.649   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.069 -16.879   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.403 -17.649   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.737 -16.879   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.070 -17.649   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.404 -16.879   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.738 -17.649   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.738 -19.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.071 -16.879   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.405 -17.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.405 -19.189   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.739 -16.879   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.072 -17.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.406 -16.879   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.406 -15.339   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      17.740 -17.649   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      19.073 -16.879   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.234 -15.348   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.090 -14.317   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      20.741 -15.028   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.511 -16.361   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.480 -17.506   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.416 -15.115   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      23.321 -13.870   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      23.947 -15.276   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.574 -16.683   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.851 -15.822   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      25.644 -17.791   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.219 -19.271   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.289 -20.379   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      23.725 -19.644   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      23.669 -17.929   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.763 -19.175   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      22.137 -17.768   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                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   34                                             
CONECT   22   21   17                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23   25                                                       
CONECT   25   24   23   26                                                  
CONECT   26   25   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   33   34                                                  
CONECT   33   32   34                                                       
CONECT   34   33   32   21                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₇NO₇

Average Mass

475.5820 Da

Monoisotopic Mass

475.25700 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCC(C)\C=C(/C)\C=C\C(O)=NC1=C(O)OC2(C1)C1OC1C(O)(CC(C)=O)C1OC21

InChI Identifier

InChI=1S/C26H37NO7/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(29)27-18-14-26(34-24(18)30)22-20(32-22)25(31,13-17(4)28)21-23(26)33-21/h10-12,15,20-23,30-31H,5-9,13-14H2,1-4H3,(H,27,29)/b11-10+,16-12+

InChI Key

GAXSBTPBRCCBGT-NJLIKGMNSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
N-acyl-amine
Beta-hydroxy ketone
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Secondary carboxylic acid amide
Ketone
Carboxamide group
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4943883

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6439480

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4e)-n-[5,6'-dihydroxy-6'-(2-oxopropyl)-3h-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0³,⁵]octan]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid (NP0216915)

MOL for NP0216915 ((2e,4e)-n-[5,6'-dihydroxy-6'-(2-oxopropyl)-3h-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0³,⁵]octan]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D MOL for NP0216915 ((2e,4e)-n-[5,6'-dihydroxy-6'-(2-oxopropyl)-3h-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0³,⁵]octan]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D SDF for NP0216915 ((2e,4e)-n-[5,6'-dihydroxy-6'-(2-oxopropyl)-3h-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0³,⁵]octan]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D-SDF for NP0216915 ((2e,4e)-n-[5,6'-dihydroxy-6'-(2-oxopropyl)-3h-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0³,⁵]octan]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

PDB for NP0216915 ((2e,4e)-n-[5,6'-dihydroxy-6'-(2-oxopropyl)-3h-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0³,⁵]octan]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D PDB for NP0216915 ((2e,4e)-n-[5,6'-dihydroxy-6'-(2-oxopropyl)-3h-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0³,⁵]octan]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

SMILES for NP0216915 ((2e,4e)-n-[5,6'-dihydroxy-6'-(2-oxopropyl)-3h-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0³,⁵]octan]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

INCHI for NP0216915 ((2e,4e)-n-[5,6'-dihydroxy-6'-(2-oxopropyl)-3h-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0³,⁵]octan]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

Structure for NP0216915 ((2e,4e)-n-[5,6'-dihydroxy-6'-(2-oxopropyl)-3h-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0³,⁵]octan]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)

3D Structure for NP0216915 ((2e,4e)-n-[5,6'-dihydroxy-6'-(2-oxopropyl)-3h-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.0³,⁵]octan]-4-yl]-4,6-dimethyldodeca-2,4-dienimidic acid)