NP-MRD: Showing NP-Card for (7z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene (NP0242065)

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Record Information

Version

2.0

Created at

2022-09-07 02:17:01 UTC

Updated at

2022-09-07 02:17:01 UTC

NP-MRD ID

NP0242065

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene

Description

Ginsenoyne N belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Ginsenoyne N is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, ginsenoyne N has been detected, but not quantified in, tea. (7z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene is found in Panax ginseng. This could make ginsenoyne N a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241211392D          

 34 37  0  0  0  0            999 V2000
    2.5550   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv0541 02241211392D          

 34 37  0  0  0  0            999 V2000
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  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 13 30  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242065

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC1OC1CC#CC#CC1=CCC2CC\C(C)=C/C3C(CCC2(C)O1)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)23-28-27(31(28,3)4)21-22-32(25,5)34-26/h20,23,25,27-30H,6-9,12,15-19,21-22H2,1-5H3/b24-23-

> <INCHI_KEY>
VJQQQMJLGGRJCG-VHXPQNKSSA-N

> <FORMULA>
C32H46O2

> <MOLECULAR_WEIGHT>
462.7064

> <EXACT_MASS>
462.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
59.82802832509842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene

> <ALOGPS_LOGP>
8.08

> <JCHEM_LOGP>
8.419996384000001

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.631011415437516

> <JCHEM_PKA_STRONGEST_BASIC>
-4.133338360985294

> <JCHEM_POLAR_SURFACE_AREA>
21.759999999999998

> <JCHEM_REFRACTIVITY>
145.26409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.769  -1.544   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.769  -0.003   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.103   0.768   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.434  -0.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.434  -1.544   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.103  -2.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.764   0.768   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.098  -0.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.098  -1.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.428   0.768   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.762  -0.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.762  -1.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.428  -2.309   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.434   1.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.431   0.768   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.095   1.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.757   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.582   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.920   3.851   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.925   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.775   3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.850   1.452   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.105   3.851   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.439   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.769   3.851   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.103   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.434   3.851   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.764   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.098   3.851   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.428  -3.851   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.764  -2.309   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.762   1.539   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.098   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.762   3.080   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   14                                             
CONECT    5    4    6   31                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7   10                                                       
CONECT    9   13   31                                                       
CONECT   10    8   11   32                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13    9   12   30                                                  
CONECT   14    4                                                            
CONECT   15    2   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   22   23                                                  
CONECT   22   20   21                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   13                                                            
CONECT   31    5    9                                                       
CONECT   32   10   11   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₆O₂

Average Mass

462.7064 Da

Monoisotopic Mass

462.34978 Da

IUPAC Name

(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene

Traditional Name

(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene

CAS Registry Number

Not Available

SMILES

CCCCCCCC1OC1CC#CC#CC1=CCC2CC\C(C)=C/C3C(CCC2(C)O1)C3(C)C

InChI Identifier

InChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)23-28-27(31(28,3)4)21-22-32(25,5)34-26/h20,23,25,27-30H,6-9,12,15-19,21-22H2,1-5H3/b24-23-

InChI Key

VJQQQMJLGGRJCG-VHXPQNKSSA-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
Panax ginseng	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Epoxides

Sub Class

Not Available

Direct Parent

Epoxides

Alternative Parents

Not Available

Substituents

Not Available

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
logP	8.08	ALOGPS
logP	8.42	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.63	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.26 m³·mol⁻¹	ChemAxon
Polarizability	59.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0035523

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014215

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101084303

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene (NP0242065)

MOL for NP0242065 ((7z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene)

3D MOL for NP0242065 ((7z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene)

3D SDF for NP0242065 ((7z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene)

3D-SDF for NP0242065 ((7z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene)

PDB for NP0242065 ((7z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene)

3D PDB for NP0242065 ((7z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene)

SMILES for NP0242065 ((7z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene)

INCHI for NP0242065 ((7z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene)

Structure for NP0242065 ((7z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene)

3D Structure for NP0242065 ((7z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0⁴,⁶]pentadeca-7,13-diene)