Identification

PhytoHub ID
PHUB001365
Name
Calycosin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
284.2635
Monoisotopic Mass
284.068473494
Chemical Formula
C16H12O5
IUPAC Name
calycosin
InChI Key
ZZAJQOPSWWVMBI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
SMILES
COC1=C(O)C=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.53e-02 g/l
LogS (ALOGPS)
-3.71
LogP (ALOGPS)
3.37
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
75.99000000000001
Refractivity
76.1652
Polarizability
28.815471381654383
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.763080974029341
pKa (strongest acidic)
6.477056369244067
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Precursor Taxonomy

PrecursorFamilyClassSub-class
FormononetinPolyphenolsFlavonoidsIsoflavonesShow Precursor

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Formononetin CalycosinhumanurineC16H12O5284.068473494 Publications
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