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

2-Hydroxy-4,7-dimethoxy-1,4-benzoxazin-3-one

Identification

PhytoHub ID

PHUB002301

Name

2-Hydroxy-4,7-dimethoxy-1,4-benzoxazin-3-one

Systematic Name

2-hydroxy-4,7-dimethoxy-1,4-benzoxazin-3-one

Synonyms

2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one
HDMBOA

CAS Number

149182-67-2

Average Mass

225.2

Monoisotopic Mass

225.063722458

Chemical Formula

C₁₀H₁₁NO₅

IUPAC Name

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

InChI Key

XCSFLMDXLJMLBA-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H11NO5/c1-14-6-3-4-7-8(5-6)16-10(13)9(12)11(7)15-2/h3-5,10,13H,1-2H3

SMILES

CON1C(=O)C(O)OC2=C1C=CC(OC)=C2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.61e+01 g/l
LogS (ALOGPS): -1.15
LogP (ALOGPS): 0.35
Hydrogen Acceptors: 5
Hydrogen Donors: 1
Rotatable Bond Count: 2
Polar Surface Area: 68.23000000000002
Refractivity: 52.9528
Polarizability: 21.282544686118772
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.529053443050746
pKa (strongest acidic): 9.995946563932062
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

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(65.03875,0.06006006);(95.03625,0.06106106);(95.05268,0.04104104);(95.98569,0.02802803);(107.95594,0.02502503);(110.04937,0.03603604);(110.05828,0.20520521);(110.0667,0.02502503);(111.04273,0.06906907);(111.06509,0.1041041);(120.04306,0.03603604);(122.05936,0.09409409);(126.06471,0.03103103);(134.02477,0.03103103);(138.05609,0.60760761);(138.06119,0.21621622);(139.05373,0.17317317);(139.07634,0.03103103);(140.03619,0.02502503);(140.28813,0.02702703);(150.05814,0.03303303);(153.04564,0.03103103);(153.73251,0.02502503);(155.06393,0.08008008);(155.07309,0.1021021);(166.02617,0.05505506);(166.05199,1.0);(167.05595,0.07107107);(167.06746,0.06806807);(173.14075,0.04204204);(176.00238,0.04204204);(176.03416,0.02502503);(194.06447,0.04704705);(194.22682,0.06606607);(226.06438,0.02702703);(226.08681,0.02802803)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(95.04192,0.04304304);(95.04993,0.04704705);(99.96867,0.03903904);(107.0377,0.03903904);(107.04765,0.03403403);(110.05499,0.09009009);(110.06383,0.23523524);(117.00639,0.03603604);(122.05845,0.13013013);(122.06321,0.03903904);(123.04781,0.05805806);(125.03965,0.03403403);(138.05048,0.10910911);(138.05658,0.4044044);(139.06001,0.12012012);(141.96056,0.03403403);(143.95889,0.03903904);(155.07524,0.05305305);(166.05136,1.0);(167.04041,0.04904905);(167.05058,0.03903904);(167.05782,0.05805806);(186.94992,0.03603604);(194.05225,0.18818819);(210.05954,0.09009009);(217.87234,0.03603604)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(95.04192,0.04282655);(95.04993,0.04710921);(99.96867,0.0385439);(107.0377,0.0385439);(107.04765,0.03426124);(110.05499,0.08993576);(110.06383,0.23554604);(117.00639,0.03640257);(122.05845,0.13062099);(122.06321,0.0385439);(123.04781,0.05781585);(125.03965,0.03426124);(138.05048,0.10920771);(138.05658,0.40471092);(139.06001,0.11991435);(141.96056,0.03426124);(143.95889,0.0385439);(155.07524,0.05353319);(166.05136,1.0);(167.04041,0.04925054);(167.05058,0.0385439);(167.05782,0.05781585);(186.94992,0.03640257);(194.05225,0.18843683);(210.05954,0.08993576);(217.87234,0.03640257)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(65.03875,0.05984252);(95.03625,0.06141732);(95.05268,0.04094488);(95.98569,0.02834646);(107.95594,0.02519685);(110.04937,0.03622047);(110.05828,0.20472441);(110.0667,0.02519685);(111.04273,0.06929134);(111.06509,0.10393701);(120.04306,0.03622047);(122.05936,0.09448819);(126.06471,0.03149606);(134.02477,0.03149606);(138.05609,0.60787402);(138.06119,0.21574803);(139.05373,0.17322835);(139.07634,0.03149606);(140.03619,0.02519685);(140.28813,0.02677165);(150.05814,0.03307087);(153.04564,0.03149606);(153.73251,0.02519685);(155.06393,0.08031496);(155.07309,0.1023622);(166.02617,0.05511811);(166.05199,1.0);(167.05595,0.07086614);(167.06746,0.06771654);(173.14075,0.04251969);(176.00238,0.04251969);(176.03416,0.02519685);(194.06447,0.04724409);(194.22682,0.06614173);(226.06438,0.02677165);(226.08681,0.02834646)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(95.042,0.043);(95.05,0.047);(99.969,0.039);(107.038,0.039);(107.048,0.034);(110.055,0.09);(110.064,0.236);(117.006,0.036);(122.058,0.131);(122.063,0.039);(123.048,0.058);(125.04,0.034);(138.05,0.109);(138.057,0.405);(139.06,0.12);(141.961,0.034);(143.959,0.039);(155.075,0.054);(166.051,1.0);(167.04,0.049);(167.051,0.039);(167.058,0.058);(186.95,0.036);(194.052,0.188);(210.06,0.09);(217.872,0.036)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(65.039,0.06);(95.036,0.061);(95.053,0.041);(95.986,0.028);(107.956,0.025);(110.049,0.036);(110.058,0.205);(110.067,0.025);(111.043,0.069);(111.065,0.104);(120.043,0.036);(122.059,0.094);(126.065,0.031);(134.025,0.031);(138.056,0.608);(138.061,0.216);(139.054,0.173);(139.076,0.031);(140.036,0.025);(140.288,0.027);(150.058,0.033);(153.046,0.031);(153.733,0.025);(155.064,0.08);(155.073,0.102);(166.026,0.055);(166.052,1.0);(167.056,0.071);(167.067,0.068);(173.141,0.043);(176.002,0.043);(176.034,0.025);(194.064,0.047);(194.227,0.066);(226.064,0.027);(226.087,0.028)

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-dimethoxy-1,4-benzoxazin-3-one