Identification

PhytoHub ID
PHUB000258
Name
Byakangelicin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
334.324
Monoisotopic Mass
334.10525292
Chemical Formula
C17H18O7
IUPAC Name
byakangelicin
InChI Key
PKRPFNXROFUNDE-LLVKDONJSA-N
InChI Identifier
InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1
SMILES
COC1=C2C=COC2=C(OC[C@@H](O)C(C)(C)O)C2=C1C=CC(=O)O2
Structure

Calculated Properties

Solubility (ALOGPS)
3.26e-01 g/l
LogS (ALOGPS)
-3.01
LogP (ALOGPS)
1.79
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
98.36
Refractivity
84.6279
Polarizability
33.445321916311045
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.8653153180616417
pKa (strongest acidic)
13.19627057849008
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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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