precursor

Showing entry for Betagarin

Identification

PhytoHub ID
PHUB000375
Name
Betagarin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
328.32
Monoisotopic Mass
328.094688235
Chemical Formula
C18H16O6
IUPAC Name
(11S)-2-methoxy-11-(2-methoxyphenyl)-4,6,10-trioxatricyclo[7.4.0.0^{3,7}]trideca-1,3(7),8-trien-13-one
InChI Key
IHPVFYLOGNNZLA-ZDUSSCGKSA-N
InChI Identifier
InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1
SMILES
COC1=CC=CC=C1[C@@H]1CC(=O)C2=C(OC)C3=C(OCO3)C=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.62e-02 g/l
LogS (ALOGPS)
-3.85
LogP (ALOGPS)
2.20
Hydrogen Acceptors
6
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
63.22
Refractivity
84.0404
Polarizability
33.626014108035925
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.276820265951191
pKa (strongest acidic)
15.009771231210175
Number of Rings
4
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
Flavanones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated flavonoids
Direct Parent Name
5-O-methylated flavonoids
Alternative Parent Names
["2'-O-methylated flavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Aryl alkyl ketones", "Benzodioxoles", "Chromones", "Flavanones", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds"]
External Descriptor Annotations
["Flavanones", "dimethoxyflavanone", "extended flavonoid", "flavanones", "organic heterotricyclic compound"]
Substituent Names
["1-benzopyran", "2p-methoxyflavonoid-skeleton", "5-methoxyflavonoid-skeleton", "Acetal", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzodioxole", "Benzopyran", "Chromane", "Chromone", "Ether", "Flavan", "Flavanone", "Hydrocarbon derivative", "Ketone", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0229000000-536dc1237642f3b30ad32017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0958000000-ebbc01552180eb33ffc02017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-1920000000-6d5349a6cbb922293b0a2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-2c035374758016cdce0d2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0259000000-202e808d0feaa84506e52017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-9872000000-37adbf7e10bceec71f1f2017-06-28View Spectrum

Food Sources

No food source information available

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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