Identification

PhytoHub ID
PHUB001903
Name
Tragopogonic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
288.255
Monoisotopic Mass
288.063388106
Chemical Formula
C15H12O6
IUPAC Name
2,4-dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxoethyl]benzoic acid
InChI Key
LNNHADLJQPXYGH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H12O6/c16-10-3-1-8(2-4-10)12(18)6-9-5-11(17)7-13(19)14(9)15(20)21/h1-5,7,16-17,19H,6H2,(H,20,21)
SMILES
OC(=O)C1=C(O)C=C(O)C=C1CC(=O)C1=CC=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.18e-01 g/l
LogS (ALOGPS)
-3.39
LogP (ALOGPS)
2.35
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
115.06
Refractivity
74.38159999999999
Polarizability
27.967750203010286
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.7729917606853345
pKa (strongest acidic)
2.8835647450691986
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
Common salsifyVegetables, Root vegetablesShow

Metabolism

No metabolism information available

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