Identification

PhytoHub ID
PHUB000249
Name
Sphondin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
216.192
Monoisotopic Mass
216.042258738
Chemical Formula
C12H8O4
IUPAC Name
sphondin
InChI Key
DLCJNIBLOSKIQW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3
SMILES
COC1=C2OC=CC2=C2OC(=O)C=CC2=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.56e-01 g/l
LogS (ALOGPS)
-3.14
LogP (ALOGPS)
2.07
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
48.67
Refractivity
56.8529
Polarizability
20.97940593194072
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9338859622322193
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

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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