PhytoHub: Showing entry for 2-Hydroxy-4,7,8-trimethoxy-1,4-benzoxazin-3-one

2-Hydroxy-4,7,8-trimethoxy-1,4-benzoxazin-3-one

Identification

PhytoHub ID

PHUB002302

Name

2-Hydroxy-4,7,8-trimethoxy-1,4-benzoxazin-3-one

Systematic Name

2-hydroxy-4,7,8-trimethoxy-1,4-benzoxazin-3-one

Synonyms

HDM2BOA

CAS Number

Not Available

Average Mass

255.226

Monoisotopic Mass

255.074287143

Chemical Formula

C₁₁H₁₃NO₆

IUPAC Name

2-hydroxy-4,7,8-trimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

InChI Key

FALCDMBGQJJEGE-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C11H13NO6/c1-15-7-5-4-6-8(9(7)16-2)18-11(14)10(13)12(6)17-3/h4-5,11,14H,1-3H3

SMILES

CON1C(=O)C(O)OC2=C1C=CC(OC)=C2OC

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 8.38e+00 g/l
LogS (ALOGPS): -1.48
LogP (ALOGPS): 0.64
Hydrogen Acceptors: 6
Hydrogen Donors: 1
Rotatable Bond Count: 3
Polar Surface Area: 77.46000000000001
Refractivity: 59.41600000000001
Polarizability: 24.035701978148857
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.432865365609263
pKa (strongest acidic): 9.957671409225576
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Miscellaneous N-containing compounds
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzoxazines
Super-class: Organoheterocyclic compounds
Sub-class: Benzoxazinones
Direct Parent Name: Benzoxazinones
Alternative Parent Names: ["Alkyl aryl ethers", "Anisoles", "Azacyclic compounds", "Benzomorpholines", "Carbonyl compounds", "Carboxylic acids and derivatives", "Hemiacetals", "Hydrocarbon derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Oxacyclic compounds"]
External Descriptor Annotations: Not Available
Substituent Names: ["Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Benzomorpholine", "Benzoxazinone", "Carbonyl group", "Carboxylic acid derivative", "Ether", "Hemiacetal", "Hydrocarbon derivative", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Oxazinane"]

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

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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Showing entry for 2-Hydroxy-4,7,8-trimethoxy-1,4-benzoxazin-3-one