Xanthotoxol
precursor
Showing entry for Xanthotoxol
Identification
- PhytoHub ID
- PHUB000252
- Name
- Xanthotoxol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 202.165
- Monoisotopic Mass
- 202.026608673
- Chemical Formula
- C11H6O4
- IUPAC Name
- 9-hydroxy-7H-furo[3,2-g]chromen-7-one
- InChI Key
- JWVYQQGERKEAHW-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H
- SMILES
[H]OC1=C2OC(=O)C([H])=C([H])C2=C([H])C2=C1OC([H])=C2[H]
- Structure
Structure for Xanthotoxol
Calculated Properties
- Solubility (ALOGPS)
- 7.77e-01 g/l
- LogS (ALOGPS)
- -2.42
- LogP (ALOGPS)
- 1.90
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 59.67
- Refractivity
- 52.3706
- Polarizability
- 19.00915432008636
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9271450364718135
- pKa (strongest acidic)
- 8.191142083977683
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Coumarins and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Furanocoumarins
- Direct Parent Name
- 8-hydroxypsoralens
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-4-unsubstituted benzenoids", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["8-hydroxyfurocoumarin", "Furanocoumarins", "an 8-hydroxyfurocoumarin"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-4-unsubstituted benzenoid", "8-hydroxypsoralen", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.99436552,1.231726437);(41.00219012,1.52137971);(51.99436552,1.16554319);(80.02566392,2.096252466);(106.0049288,2.494144329);(108.020578,1.631602404);(130.0413131,1.184363416);(133.9998429,1.420875884);(142.0049288,1.116816693);(144.020578,1.448617938);(146.0362272,2.16408471);(148.0154921,3.051572326);(149.0233167,1.373291238);(150.0311413,1.794877226);(156.020578,2.294407843);(157.0284026,1.997536227);(158.0362272,7.938089844);(160.0154921,1.962801535);(161.0233167,1.32965696);(169.9998429,3.24187833);(171.0076675,1.523625383);(172.0154921,3.446187849);(173.0233167,4.194596069);(174.0311413,14.02011939);(175.0345283,1.597789057);(176.0104062,3.747188321);(177.0182308,1.908839351);(184.0154921,2.765511859);(185.0233167,2.121262832);(202.0260554,19.7376394);(203.0294421,2.477721778) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.427416297);(29.00219012,1.244554425);(41.00219012,0.8792206889);(53.00219012,1.361853549);(57.01550142,0.9417204336);(71.03115062,1.216527572);(73.04679982,13.60688918);(74.04796012,1.164290296);(174.0311413,1.478316);(189.036628,0.9564929042);(202.0260554,2.9174376);(203.03388,2.221826434);(205.0315421,1.530363916);(213.036628,1.357967944);(215.0522772,3.569345586);(217.0679264,0.8512156649);(228.0601018,0.8813726553);(229.0315421,1.855307201);(230.075751,2.383320505);(231.0471913,6.289614169);(232.0495561,1.180788527);(232.0550159,1.339986268);(244.0550159,0.8685261681);(246.0706651,3.76267672);(256.0550159,0.9688831898);(257.0628405,1.107355631);(258.0342808,0.8689713772);(259.0421054,5.836311005);(260.0445293,1.163206327);(273.0577546,1.15501259);(274.0655792,2.814887467) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (41.00219012,1.146976865);(80.02566392,1.145895561);(106.0049288,1.250428057);(108.020578,1.184357301);(130.0413131,1.098496147);(133.9998429,1.038490164);(142.0049288,1.326635558);(143.0127534,1.561929127);(144.020578,0.9131598554);(145.0284026,1.329169574);(146.0362272,1.424506783);(148.0154921,3.042207102);(149.0233167,1.735384463);(156.020578,2.48605512);(157.0284026,3.68235667);(158.0362272,7.739515951);(159.0396115,0.8791247181);(160.0154921,1.770467187);(161.0233167,1.049868266);(169.9998429,3.012029631);(171.0076675,1.644223488);(172.0154921,2.853820955);(173.0233167,2.06459939);(174.0311413,10.55934808);(175.0345283,1.203385673);(176.0104062,2.01412691);(177.0182308,1.154233769);(184.0154921,1.937540598);(185.0233167,1.292880614);(202.0260554,11.82127906);(203.0294421,1.483958643) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (31.01838972,0.0011179474);(43.01838972,0.0177187906);(44.99765427,0.0136581603);(51.0234751,0.0000751329);(55.01838972,0.0212560194);(93.03403978,0.0000589486);(117.0340398,0.0001325142);(121.0289544,0.0000266957);(133.0289544,0.0001014963);(149.023869,0.2838347648);(159.0446045,0.1568319195);(161.023869,0.0095790726);(173.023869,0.0190142329);(177.0187836,0.1285892622);(203.0344337,99.34800504) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (31.01838972,0.0454203304);(43.01838972,0.0373427661);(44.99765427,0.0111232461);(51.0234751,0.0069128295);(55.01838972,0.1073384119);(93.03403978,0.0008818996);(117.0340398,0.0417592375);(121.0289544,0.0081263834);(133.0289544,0.1433225935);(149.023869,0.6880278532);(159.0446045,3.776532578);(161.023869,0.7165008041);(173.023869,3.643851369);(177.0187836,6.406684555);(203.0344337,84.36617514) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (31.01838972,0.3321452449);(43.01838972,1.385139892);(44.99765427,2.457537899);(51.0234751,2.569941351);(55.01838972,6.479563319);(93.03403978,2.963348402);(117.0340398,10.50587756);(121.0289544,2.604818863);(133.0289544,2.003890803);(149.023869,4.199603402);(159.0446045,23.77691777);(161.023869,7.252671886);(173.023869,5.036969089);(177.0187836,4.053134049);(203.0344337,24.37844046) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0599890551);(29.00273965,0.0012677784);(41.00273965,0.0390920777);(49.00782503,0.0038775236);(53.00273965,0.0422565109);(91.01838972,0.0051918396);(107.0133043,0.0010413815);(115.0183897,0.0358330878);(119.0133043,0.0007761593);(131.0133043,0.0205287631);(147.008219,1.150134268);(157.0289544,18.19578072);(159.008219,0.1994955241);(171.008219,0.0103797399);(175.0031336,0.1806419976);(201.0187836,80.05371357) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0173814437);(29.00273965,0.0799478157);(41.00273965,0.7632726979);(49.00782503,0.0248717103);(53.00273965,0.312187281);(91.01838972,0.0047895413);(107.0133043,0.0249373407);(115.0183897,0.3463099396);(119.0133043,0.0070282595);(131.0133043,0.0810314064);(147.008219,0.3042501973);(157.0289544,24.3403248);(159.008219,1.18257851);(171.008219,0.1672712701);(175.0031336,0.4783881925);(201.0187836,71.8654296) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.8218249851);(29.00273965,0.4937720287);(41.00273965,0.6001504579);(49.00782503,1.074505201);(53.00273965,0.4031869178);(91.01838972,0.7068098047);(107.0133043,0.262716892);(115.0183897,27.21128156);(119.0133043,1.055817432);(131.0133043,8.608035287);(147.008219,1.588211401);(157.0289544,37.11596199);(159.008219,9.201081118);(171.008219,0.9064861503);(175.0031336,3.184289543);(201.0187836,6.765869232) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (203.03389,100.0);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (175.03897,22.71);(175.03897,22.71);(175.03897,22.71);(175.03897,22.71);(175.03897,22.71);(175.03897,22.71);(175.03897,22.71);(175.03897,22.71);(175.03897,22.71);(175.03897,22.71);(175.03897,22.71);(175.03897,22.71);(175.03897,22.71);(175.03897,22.71);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0);(203.03389,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (133.02841,100.0);(133.02841,100.0);(147.04406,18.25);(147.04406,18.25);(147.04406,18.25);(147.04406,18.25);(147.04406,18.25);(159.00767,84.31);(175.03897,59.56);(175.03897,59.56);(175.03897,59.56);(175.03897,59.56);(175.03897,59.56);(175.03897,59.56);(175.03897,59.56);(175.03897,59.56);(175.03897,59.56);(175.03897,59.56);(175.03897,59.56);(175.03897,59.56);(175.03897,59.56);(175.03897,59.56);(177.01824,12.47);(177.01824,12.47);(177.01824,12.47);(177.01824,12.47);(177.01824,12.47);(177.01824,12.47);(185.02332,40.84);(185.02332,40.84);(185.02332,40.84);(185.02332,40.84);(185.02332,40.84);(201.01824,10.75);(201.01824,10.75);(201.01824,10.75);(201.01824,10.75);(201.01824,10.75);(201.01824,10.75);(201.01824,10.75);(201.01824,10.75);(203.03389,16.78);(203.03389,16.78);(203.03389,16.78);(203.03389,16.78);(203.03389,16.78);(203.03389,16.78);(203.03389,16.78) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (171.00877,10.32);(171.00877,10.32);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0) |
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