4,7-Dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one

HCID 25201130

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Basic information

CAS: 113565-33-6
Standard SMILES: COc1ccc2c(c1)OC(OC1OC(CO)C(O)C(O)C1O)C(=O)N2OC
InChIKey: UOASSFRPBORTCT-UHFFFAOYSA-N
Molecular formula: C16H21NO10
Average molar mass: 387.34 g/mol
Monoisotopic mass: 387.11654587

Overview

HDMBOA-Glc is a glycoside.

Names & identifiers

Preferred name: 4,7-Dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
IUPAC: 4,7-dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one

Names & synonyms

4,7-dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one113565-33-6HDMBOA + O-HexSCHEMBL30105868CHEBI:189763

Database identifiers

CAS: 113565-33-6
PubChem CID: 25201130
ChEBI: CHEBI:189763

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 147 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 5
Heavy atoms: 27
Formal charge: 0
Complexity: 521

Experimental & physicochemical properties

Melting Point143 - 145 °C

Physical DescriptionSolid

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

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Compound notes

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