Identification

PhytoHub ID
PHUB000243
Name
Pimpinellin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
246.218
Monoisotopic Mass
246.052823422
Chemical Formula
C13H10O5
IUPAC Name
5,6-dimethoxy-2H-furo[2,3-h]chromen-2-one
InChI Key
BQPRWZCEKZLBHL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
SMILES
COC1=C(OC)C2=C(OC(=O)C=C2)C2=C1OC=C2
Structure

Calculated Properties

Solubility (ALOGPS)
1.55e-01 g/l
LogS (ALOGPS)
-3.20
LogP (ALOGPS)
2.00
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
57.9
Refractivity
63.31610000000001
Polarizability
23.875459923160136
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.8622042994971286
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 Precursor

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
["Furanocoumarins", "a coumarin", "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 Online Resources

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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