precursor

Showing entry for 3-Methoxysinensetin

Identification

PhytoHub ID
PHUB000649
Name
3-Methoxysinensetin
Systematic Name
Not Available
Synonyms
  • 3,5,6,7,3',4'-Hexamethoxyflavone
CAS Number
Not Available
Average Mass
402.399
Monoisotopic Mass
402.131467668
Chemical Formula
C21H22O8
IUPAC Name
2-(3,4-dimethoxyphenyl)-3,5,6,7-tetramethoxy-4H-chromen-4-one
InChI Key
CHXSDKWBSFDZEU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(29-18)10-15(25-3)19(26-4)20(16)27-5/h7-10H,1-6H3
SMILES
COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.91e-03 g/l
LogS (ALOGPS)
-4.61
LogP (ALOGPS)
2.51
Hydrogen Acceptors
8
Hydrogen Donors
0
Rotatable Bond Count
7
Polar Surface Area
81.68000000000002
Refractivity
106.0058
Polarizability
41.759188390046006
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.142935612696577
pKa (strongest acidic)
Not Available
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated flavonoids
Direct Parent Name
7-O-methylated flavonoids
Alternative Parent Names
["3'-O-methylated flavonoids", "3-O-methylated flavonoids", "3-methoxychromones", "4'-O-methylated flavonoids", "5-O-methylated flavonoids", "6-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Dimethoxybenzenes", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous esters"]
External Descriptor Annotations
["Flavones and Flavonols"]
Substituent Names
["1-benzopyran", "3-methoxychromone", "3-methoxyflavonoid-skeleton", "3p-methoxyflavonoid-skeleton", "4p-methoxyflavonoid-skeleton", "5-methoxyflavonoid-skeleton", "6-methoxyflavonoid-skeleton", "7-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Dimethoxybenzene", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "O-dimethoxybenzene", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone", "Vinylogous ester"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-0209000000-89ee0137b28b099b97c52017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-052r-0139000000-f5180351533ec16114892017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0079-0009000000-7eaf9eb53dd67dcae3522017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0079-0009000000-dced3ea69b5ec76a817f2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-1a8071292f16dab176a42021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-00di-0119000000-48e1ead79007ed5f25232021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-0009700000-888fe25415bc17a298602021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-a6c74af03ee0c68c56eb2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0001900000-a449fc7e55cd5473f60c2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0459-1369000000-6b3437d1d4b5a6f1d3212015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-b843ea9ef34455b13bba2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0006900000-73d46ab8f7dba97ef6ed2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-1897000000-c3675d0285953cd494212015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-8d74c9163b0fa9cff6fe2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0031900000-a911f7ec7597f07b81af2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap1-1932100000-0d9dae4032fdfcba0f152021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-3ecd8c89d3cf771412502021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000900000-5e387adacb734b7a51ed2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ik9-2191300000-8e53a6fe976d38ebc7972021-09-23View 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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