2-Hydroxy-4,7,8-trimethoxy-1,4-benzoxazin-3-one
precursor
Showing entry for 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
Structure for 2-Hydroxy-4,7,8-trimethoxy-1,4-benzoxazin-3-one
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 Online Resources
No spectra information available
Spectra from Phytohub
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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