Isobergapten
precursor
Showing entry for Isobergapten
Identification
- PhytoHub ID
- PHUB000253
- Name
- Isobergapten
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 216.192
- Monoisotopic Mass
- 216.042258738
- Chemical Formula
- C12H8O4
- IUPAC Name
- 5-methoxy-2H-furo[2,3-h]chromen-2-one
- InChI Key
- AJSPSRWWZBBIOR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3
- SMILES
COC1=CC2=C(C=CO2)C2=C1C=CC(=O)O2
- Structure
Structure for Isobergapten
Calculated Properties
- Solubility (ALOGPS)
- 1.55e-01 g/l
- LogS (ALOGPS)
- -3.15
- LogP (ALOGPS)
- 2.06
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 48.67
- Refractivity
- 56.85290000000001
- Polarizability
- 20.902853025714283
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.8270283772676734
- pKa (strongest acidic)
- Not Available
- 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
- Angular furanocoumarins
- Alternative Parent Names
- ["1-benzopyrans", "Alkyl aryl ethers", "Anisoles", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["furanocoumarin"]
- Substituent Names
- ["1-benzopyran", "Alkyl aryl ether", "Angular furanocoumarin", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Ether", "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 | (25.00727602,1.257545622);(27.02292522,1.542459355);(41.00219012,1.480352215);(42.01001472,1.119473102);(51.99436552,1.253639499);(54.01001472,2.170772696);(55.01783932,1.245834031);(96.02057802,1.42942167);(120.020578,4.257994);(121.0284026,1.304408439);(146.0362272,2.352600623);(158.0362272,1.452099661);(160.0518764,1.708892916);(162.0311413,2.608658822);(163.0389659,2.182810752);(170.0362272,4.343485361);(171.0440518,2.041641312);(172.0518764,7.839757449);(174.0311413,3.624111761);(175.0389659,2.137807351);(186.0311413,6.433073629);(187.0389659,5.633888904);(188.0467905,12.21991578);(189.0501816,1.533085874);(190.0260554,2.537551619);(191.03388,1.235559895);(198.0311413,2.846423189);(199.0389659,2.078729963);(215.03388,1.917224211);(216.0417046,14.25716648);(217.0450951,1.953613814) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (31.01838972,0.0085284307);(44.99765427,0.0291478166);(51.0234751,0.0000653471);(57.03403978,0.0000763695);(117.0340398,0.0000945926);(123.0446045,0.0000194855);(143.0496898,0.0009790588);(173.0602545,0.2025436603);(187.0395191,1.405957767);(217.0500838,98.35258747) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (31.01838972,0.0249145851);(44.99765427,0.0192955044);(51.0234751,0.0198544867);(57.03403978,0.0017652601);(117.0340398,0.0303097632);(123.0446045,0.0080733621);(143.0496898,0.0760405516);(173.0602545,8.200175093);(187.0395191,1.529769988);(217.0500838,90.08980141) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (31.01838972,0.1605770796);(44.99765427,1.171997066);(51.0234751,5.285546392);(57.03403978,0.9671946601);(117.0340398,7.929600367);(123.0446045,0.3518825018);(143.0496898,15.9720475);(173.0602545,25.19250272);(187.0395191,27.93254653);(217.0500838,15.03610519) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (29.00273965,0.0175631181);(49.00782503,0.0003921462);(55.01838972,0.0007329715);(115.0183897,0.0004338908);(121.0289544,0.0014395129);(141.0340398,0.0845042747);(171.0446045,9.917442868);(185.023869,0.9726621979);(215.0344337,89.00482902) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (29.00273965,0.0623723046);(49.00782503,0.0025433887);(55.01838972,0.015551286);(115.0183897,0.0641792075);(121.0289544,0.0584173531);(141.0340398,0.689371217);(171.0446045,22.53740986);(185.023869,3.349833085);(215.0344337,73.2203223) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,0.3076989538);(49.00782503,0.905929906);(55.01838972,2.491072767);(115.0183897,5.186660897);(121.0289544,2.887772627);(141.0340398,28.56491852);(171.0446045,38.98143645);(185.023869,9.549013053);(215.0344337,11.12549684) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0);(217.04954,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (55.01784,14.93);(93.03349,36.15);(93.03349,36.15);(93.03349,36.15);(115.01784,24.22);(117.03349,30.2);(119.04914,17.5);(121.02841,12.13);(121.02841,12.13);(121.02841,12.13);(147.04406,42.72);(147.04406,42.72);(147.04406,42.72);(147.04406,42.72);(147.04406,42.72);(147.04406,42.72);(157.02841,15.53);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(171.04406,44.03);(171.04406,44.03);(173.05971,53.17);(173.05971,53.17);(173.05971,53.17);(173.05971,53.17);(187.03897,14.34);(187.03897,14.34);(187.03897,14.34);(187.03897,14.34);(187.03897,14.34);(187.03897,14.34);(187.03897,14.34);(189.05462,41.19);(189.05462,41.19);(189.05462,41.19);(189.05462,41.19);(189.05462,41.19);(189.05462,41.19);(189.05462,41.19);(189.05462,41.19);(189.05462,41.19);(189.05462,41.19);(189.05462,41.19);(189.05462,41.19);(189.05462,41.19);(189.05462,41.19);(189.05462,41.19);(199.03897,16.79);(199.03897,16.79);(215.03389,28.01);(215.03389,28.01);(215.03389,28.01);(215.03389,28.01);(217.04954,58.76);(217.04954,58.76);(217.04954,58.76);(217.04954,58.76);(217.04954,58.76);(217.04954,58.76);(217.04954,58.76);(217.04954,58.76);(217.04954,58.76);(217.04954,58.76);(217.04954,58.76);(217.04954,58.76) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (215.03498,100.0);(215.03498,100.0);(215.03498,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (215.03498,100.0);(215.03498,100.0);(215.03498,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (157.0295,100.0);(185.02442,56.83);(185.02442,56.83);(185.02442,56.83);(185.02442,56.83);(185.02442,56.83);(185.02442,56.83);(187.04007,30.84);(187.04007,30.84);(187.04007,30.84);(187.04007,30.84);(187.04007,30.84);(187.04007,30.84);(187.04007,30.84);(187.04007,30.84);(187.04007,30.84);(187.04007,30.84);(187.04007,30.84);(187.04007,30.84);(187.04007,30.84);(215.03498,18.49);(215.03498,18.49);(215.03498,18.49) |
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