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
isopimpinellin
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

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 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
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

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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