PhytoHub: Showing entry for Calycosin

Calycosin

Identification

PhytoHub ID

PHUB001365

Name

Calycosin

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

20575-57-9

Average Mass

284.267

Monoisotopic Mass

284.068473486

Chemical Formula

C₁₆H₁₂O₅

IUPAC Name

7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

InChI Key

ZZAJQOPSWWVMBI-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3

SMILES

COC1=C(O)C=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.53e-02 g/l
LogS (ALOGPS): -3.71
LogP (ALOGPS): 3.37
Hydrogen Acceptors: 5
Hydrogen Donors: 2
Rotatable Bond Count: 2
Polar Surface Area: 75.99000000000001
Refractivity: 76.1652
Polarizability: 28.815471381654447
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.763080973713113
pKa (strongest acidic): 6.477056367920937
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Isoflavones

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Flavonoid metabolites
Metabolite Sub-class: Isoflavones (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Formononetin	Polyphenols	Flavonoids	Isoflavones	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Isoflavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: O-methylated isoflavonoids
Direct Parent Name: 3'-hydroxy,4'-methoxyisoflavonoids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-O-methylisoflavones", "Alkyl aryl ethers", "Anisoles", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavones", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives"]
External Descriptor Annotations: ["7-hydroxyisoflavones", "Isoflavonoids", "an isoflavone", "isoflavones", "methoxyisoflavone"]
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxy,4'-methoxyisoflavonoid", "4p-o-methylisoflavone", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Technology	Ion Mode	Collision Energy	View
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, energy0	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, energy0	Ei	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC=C(C2=COC3=CC(O)=CC=C3C2=O)C=C1O[Si](C)(C)C)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC=C3C2=O)C=C1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC=C3C2=O)C=C1O[Si](C)(C)C)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC=C(C2=COC3=CC(O)=CC=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1O)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C)	Positive	Not Available	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	40V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	40V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Positive	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Positive	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Positive	40V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Negative	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Negative	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID 4.0	Negative	40V	View Spectrum

Food Sources

	Name	Group
	Chickpea	Pulses and beans		Show
	Red clover	Pulses and beans	Publications	Show

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Formononetin	Chickpea	Pulses and beans		Show
	Formononetin	Red clover	Pulses and beans	Publications	Show

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
	Formononetin		Calycosin	human	urine	host metabolism	Not Available	Not Available	Not Available	C₁₆H₁₂O₅	284.068473486		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Calycosin