PhytoHub: Showing entry for Capillartemisin A

Capillartemisin A

Identification

PhytoHub ID

PHUB002482

Name

Capillartemisin A

Systematic Name

Capillartemisin A

Synonyms

(E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
Capillartemisin A

CAS Number

85819-52-9

Average Mass

316.397

Monoisotopic Mass

316.167459253

Chemical Formula

C₁₉H₂₄O₄

IUPAC Name

(2E)-3-{4-hydroxy-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-5-(3-methylbut-2-en-1-yl)phenyl}prop-2-enoic acid

InChI Key

HEFPIIHDRLNTDN-JBFPSKHUSA-N

InChI Identifier

InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5+

SMILES

CC(C)=CCC1=C(O)C(C\C=C(/C)CO)=CC(\C=C\C(O)=O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.94e-03 g/l
LogS (ALOGPS): -4.81
LogP (ALOGPS): 3.97
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 7
Polar Surface Area: 77.76
Refractivity: 95.30109999999999
Polarizability: 35.50487064250771
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -2.7258007175741605
pKa (strongest acidic): 3.74106636967165
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

Wikidata: Q27155278
ChEBI: 81341
PubChem: 6439717

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Hydroxycinnamic acids

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Phenolic acid metabolites
Metabolite Sub-class: Cinnamic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Capillartemisin A	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum Type	Description	Splash Key	Deposition Date	View

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Capillartemisin A		Capillartemisin A	human	plasma	unchanged	1h-3h	50-200 nmol/L	Not Available	C₁₉H₂₄O₄	316.167459253	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Capillartemisin A