precursor

Showing entry for Isopimpinellin

Identification

PhytoHub ID
PHUB000241
Name
Isopimpinellin
Systematic Name
Not Available
Synonyms
  • 5,8-Dimethoxypsoralen
CAS Number
Not Available
Average Mass
246.218
Monoisotopic Mass
246.052823422
Chemical Formula
C13H10O5
IUPAC Name
4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one
InChI Key
DFMAXQKDIGCMTL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3
SMILES
COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.46e-01 g/l
LogS (ALOGPS)
-3.23
LogP (ALOGPS)
2.01
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
57.9
Refractivity
63.31610000000002
Polarizability
23.839383555595724
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.864664323949568
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
8-methoxypsoralens
Alternative Parent Names
["1-benzopyrans", "5-methoxypsoralens", "Alkyl aryl ethers", "Anisoles", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["Furanocoumarins", "psoralens"]
Substituent Names
["1-benzopyran", "5-methoxypsoralen", "8-methoxypsoralen", "Alkyl aryl ether", "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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1190000000-275fee6a0dc6bf75820a2017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0090000000-a0c532fce25db07d90ef2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0090000000-54e2a9d485cc8bdceb6d2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0090000000-1032f4d166b576b7ff202017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0090000000-9c87bfda7e5ffe9c5af42017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0udi-0190000000-ea38f4e14acc089f6b512017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0udi-0190000000-a3f55b3b5507de3ae9992017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-014i-0970000000-1e191da648efe9b73b122017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-014i-0290000000-bdc222e3350bd6ef64862017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-014j-0190000000-908c9053908baf8cf9542017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-07vr-0920000000-5af7d91dde7af1b895472021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-014i-0190000000-dfa5b17d7b2df4661d052021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-278fc8d7828591790af92021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-49418fa141b50d6f7f712016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-730804c160e7a2b01bf92016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0390000000-ee25336a941ea1bf779b2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-bbb8af93a94542f5b6532016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-cef1eff8d1ded6b77f3d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fki-0960000000-d96e6099792968341c942016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-f541a876b9ec3249e2092021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-05d9c28202aea63dacbe2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0920000000-1148e3f152ca14bca10d2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-14343c13950e873267f52021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-14343c13950e873267f52021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0090000000-aa4ade1addb5f0cbc93a2021-09-24View Spectrum

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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