Angelicin
precursor
Showing entry for Angelicin
Identification
- PhytoHub ID
- PHUB000234
- Name
- Angelicin
- Systematic Name
- Not Available
- Synonyms
- Isosporalen
- CAS Number
- Not Available
- Average Mass
- 186.166
- Monoisotopic Mass
- 186.031694053
- Chemical Formula
- C11H6O3
- IUPAC Name
- 2H-furo[2,3-h]chromen-2-one
- InChI Key
- XDROKJSWHURZGO-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
- SMILES
[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]
- Structure
Structure for Angelicin
Calculated Properties
- Solubility (ALOGPS)
- 1.48e-01 g/l
- LogS (ALOGPS)
- -3.10
- LogP (ALOGPS)
- 2.03
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 39.44
- Refractivity
- 50.3897
- Polarizability
- 17.932255650475984
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.891181088107437
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- 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", "Benzenoids", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["Furanocoumarins", "a small molecule", "furanocoumarin"]
- Substituent Names
- ["1-benzopyran", "Angular furanocoumarin", "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 Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Celeriac | Vegetables, Root vegetables | Publications | Show | |
| Parsnip | Vegetables, Root vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available