precursor

Showing entry for Byakangelicin

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
MOLSDF3D-SDFPDBSMILESInChI View 3D 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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