PhytoHub: Showing entry for Feniculin

Feniculin

Identification

PhytoHub ID

PHUB002527

Name

Feniculin

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

78259-41-3

Average Mass

202.297

Monoisotopic Mass

202.1357652

Chemical Formula

C₁₄H₁₈O

IUPAC Name

1-[(3-methylbut-2-en-1-yl)oxy]-4-[(1Z)-prop-1-en-1-yl]benzene

InChI Key

JGELFJUQMIUNOO-PLNGDYQASA-N

InChI Identifier

InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4-10H,11H2,1-3H3/b5-4-

SMILES

C\C=C/C1=CC=C(OCC=C(C)C)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.87e-02 g/l
LogS (ALOGPS): -4.03
LogP (ALOGPS): 4.76
Hydrogen Acceptors: 1
Hydrogen Donors: 0
Rotatable Bond Count: 4
Polar Surface Area: 9.23
Refractivity: 66.9992
Polarizability: 24.742632886769336
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.857531052651331
pKa (strongest acidic): Not Available
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: Yes
MDDR-like Rule: No

External Links

FooDB (Compounds): 2794
ChEBI: 168725

Taxonomy as Food Phytochemical

Family: Miscellaneous phytochemicals
Class: Miscellaneous phytochemicals
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenol ethers
Super-class: Benzenoids
Sub-class: Not Available
Direct Parent Name: Phenol ethers
Alternative Parent Names: ["Alkyl aryl ethers", "Hydrocarbon derivatives", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations: Not Available
Substituent Names: ["Alkyl aryl ether", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Styrene"]

Spectra from Phytohub

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Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum

Showing 1 to 10 of 14 entries

Food Sources

	Name	Group
	Star anise	Herbs and Spices	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Feniculin