Molecule

2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one; (R)-form, 7-Me ether

AlkaPlorer ID: AK296079

Synonym: 2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one, HMBOA

IUPAC Name: 2-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-one

SMILES: COC1=CC=C2N=C(O)C(O)OC2=C1

InChI: InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11)

InChIKey: NDEPTLCFICMYLH-UHFFFAOYSA-N

PubChem CID: 152213

CAS: 17359-53-4

LOTUS: LTS0161763

NPASS: NPC473769

COCONUT: CNP0275227.1

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Hordeum vulgare	Hordeum	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Agropyron	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Zea mays	Zea	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Coix	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Agropyron	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 195.174

TPSA？: 71.28

MolLogP？: 0.9939999999999998

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Candida albicans	Candida albicans	MIC	5123600.0	nM	10.1016/j.bmc.2018.11.016
Mus musculus	Mast cell	ID50	6.0	10'-5M	10.1021/np50055a009
Mus musculus	Mast cell	Inhibition	85.5	%	10.1021/np50055a009
Mus musculus	Mast cell	Inhibition	91.3	%	10.1021/np50055a009
Rhopalosiphum padi	Rhopalosiphum padi	Activity	35.0	%	10.1021/jf030766t

AKRT ID	Reaction	Reaction Link ID
AKRT011865	COc1ccc2c(c1)OC(O)C(=O)N2.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>COc1ccc2c(c1)OC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2	enzymemap_35652
AKRT011870	COc1ccc2c(c1)OC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2>>COc1ccc2c(c1)OC(O)C(=O)N2	enzymemap_60271