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
isobergapten
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

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

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

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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