Isosakuranin
precursor
Showing entry for Isosakuranin
Identification
- PhytoHub ID
- PHUB000383
- Name
- Isosakuranin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 448.424
- Monoisotopic Mass
- 448.136946973
- Chemical Formula
- C22H24O10
- IUPAC Name
- 5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
- InChI Key
- KEEWIHDTSNESJZ-NKGQIIMOSA-N
- InChI Identifier
InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3/t15?,17-,19?,20-,21-,22-/m1/s1
- SMILES
COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)C(O)[C@@H](O)[C@H]3O)C=C2O1
- Structure
Structure for Isosakuranin
Calculated Properties
- Solubility (ALOGPS)
- 1.02e+00 g/l
- LogS (ALOGPS)
- -2.64
- LogP (ALOGPS)
- 0.47
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 5
- Polar Surface Area
- 155.14
- Refractivity
- 107.91650000000001
- Polarizability
- 44.525259949872535
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810923437586574
- pKa (strongest acidic)
- 8.638942781741276
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-7-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-O-methylated flavonoids", "5-hydroxyflavonoids", "Acetals", "Aldehydes", "Alkyl aryl ethers", "Alkyl glycosides", "Anisoles", "Aryl alkyl ketones", "Chromones", "Fatty acyl glycosides of mono- and disaccharides", "Flavanones", "Hexoses", "Hydrocarbon derivatives", "Methoxybenzenes", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Primary alcohols", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- ["Flavanones"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Aldehyde", "Alkyl aryl ether", "Alkyl glycoside", "Anisole", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Chromane", "Chromone", "Ether", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Flavan", "Flavanone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Methoxybenzene", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Primary alcohol", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.6108252004);(73.0289544,0.6162541237);(103.0395191,0.8117257703);(109.0653399,0.779044537);(133.0500838,0.4846357061);(133.0653399,1.718388058);(135.08099,2.076680073);(137.09664,0.4572393035);(145.0500838,0.5179593338);(151.0759046,1.195277664);(153.0187836,1.429830552);(155.0344337,0.5191874568);(163.0606485,2.881538369);(255.0657338,0.9377581951);(269.0813839,12.03045314);(271.0606485,1.486388379);(271.097034,1.36927621);(285.0762985,0.5723799762);(287.0766924,1.461744967);(287.0919486,28.5890173);(297.0610424,0.4691041472);(299.0766924,0.4847122613);(313.055957,0.6128675807);(313.0923425,0.5241323565);(315.0716071,2.871732661);(413.1236426,0.5708576706);(413.1236426,1.014139617);(417.1185573,1.030770406);(431.1342073,6.256084929);(431.1342073,8.523211898);(449.144772,17.09678216) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.9902387408);(45.03403978,0.5774784132);(109.0653399,1.061444955);(133.0653399,1.476247114);(135.08099,2.432930297);(137.023869,7.897925045);(137.0602545,1.009398459);(145.0500838,2.75064366);(153.0187836,4.892697624);(161.0602545,1.254959271);(163.0606485,3.660494742);(177.0551691,0.4193331434);(179.0344337,0.5519157504);(239.0708192,0.5685183286);(255.0657338,2.163448878);(257.0813839,0.9141979432);(269.0813839,19.74055977);(271.0606485,4.355822574);(271.097034,0.8816179961);(279.0504777,0.4702970163);(285.0762985,1.307890186);(287.0919486,32.39064645);(297.0610424,0.7439864459);(299.0766924,0.7042168905);(313.0923425,0.4990288502);(315.0716071,0.8091877212);(327.0868632,0.4216407183);(413.1236426,0.8672789519);(431.1342073,0.8826091909);(431.1342073,1.958679495);(449.144772,1.344665387) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.693294174);(87.00821896,1.626344776);(89.02386902,1.103998271);(103.0547752,1.749598199);(107.0496898,1.309544646);(109.0653399,1.683966598);(121.0653399,1.334468893);(133.0653399,5.920553727);(135.08099,5.373334604);(137.023869,4.832467133);(137.0602545,1.368343964);(145.0500838,2.316873506);(147.0657338,2.223340404);(151.0759046,3.497140281);(153.0187836,11.12598407);(155.0344337,3.372934937);(163.0606485,1.634577153);(177.0551691,1.674703467);(241.0500838,1.895588077);(249.039913,2.067167204);(255.0657338,3.453724554);(269.0661278,3.15259227);(269.0813839,11.57977631);(271.0606485,5.425001165);(271.097034,1.892687732);(287.0919486,8.893761283);(291.0504777,2.143995357);(291.1232487,1.162233218);(293.1388988,1.162233218);(295.1545488,1.162233218);(313.0923425,1.167537596) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.744037212);(59.01330434,0.9897034683);(71.01330434,0.5011111457);(73.0289544,1.268213302);(85.0289544,0.6204587818);(89.02386902,2.613249093);(103.0395191,2.88348907);(107.0496898,1.82940553);(119.0344337,0.5625541069);(133.0500838,2.024410387);(133.0653399,0.5455821454);(149.0449984,0.8974058786);(161.0449984,1.838397566);(177.0551691,0.5274883867);(179.0555631,1.317674302);(267.0657338,4.044161478);(269.0449984,2.326088009);(269.0661278,0.9634745168);(285.0610424,2.658201639);(285.0762985,21.68732539);(287.0766924,0.6638144303);(309.0762985,0.5039981878);(313.055957,0.8961575333);(327.0868632,1.640425085);(343.0817778,1.013771904);(357.0974279,0.7572407848);(415.1029072,0.6047277758);(417.1185573,1.944975838);(429.1185573,2.675428461);(429.1185573,5.841581015);(447.1291219,32.61544758) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.369269371);(45.03403978,0.9592734249);(59.01330434,1.648355727);(73.0289544,2.704318859);(101.023869,0.8093395784);(103.0395191,1.28201803);(107.0496898,1.498441507);(131.0344337,0.9112161235);(133.0500838,1.317618095);(151.0031336,1.278052106);(161.0449984,3.494394325);(179.0555631,2.098126062);(243.0657338,0.8330513308);(253.0500838,3.896147745);(255.0657338,2.276692828);(267.0657338,3.450075639);(269.0449984,14.86117973);(269.0661278,1.612581937);(283.0606485,0.9490049008);(285.0610424,2.637026295);(285.0762985,29.76723166);(297.0762985,1.445130147);(313.055957,1.09921499);(327.0868632,1.49146109);(343.0817778,1.264278177);(357.0974279,0.8653443975);(417.1185573,1.907664973);(429.1185573,1.379752956);(429.1185573,4.073222701);(431.0978218,1.285153276);(447.1291219,4.535362022) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.450113379);(43.01838972,6.090206378);(45.03403978,1.740996952);(55.01838972,0.9355329435);(56.99765427,0.8496942326);(59.01330434,2.874193872);(71.01330434,1.331481696);(73.0289544,1.966907197);(89.02386902,1.136563483);(107.0496898,3.806991821);(131.0344337,1.01300435);(131.0496898,2.012900924);(133.0653399,4.132256699);(135.008219,1.29465603);(149.023869,3.1526803);(149.0602545,1.387320875);(151.0031336,1.37037561);(153.0551691,0.9489811293);(177.0187836,1.108088976);(215.0708192,3.93082203);(241.0500838,0.7985376525);(243.0657338,2.984746715);(253.0500838,4.396929221);(255.0657338,1.990829016);(267.0504777,0.7270146847);(267.0657338,2.054936826);(267.0657338,1.687815329);(269.0449984,21.16488605);(283.0606485,2.536844564);(285.0762985,17.30674974);(311.0766924,0.8169413215) |
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