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
angelicin
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

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

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

No spectra information available

Food Sources

NameGroup
CeleriacVegetables, Root vegetables PublicationsShow
ParsnipVegetables, Root vegetables PublicationsShow

Metabolism

No metabolism information available

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