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
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
External Links
- ChEBI
- 3250
- PubChem
- 10211
- Chemistry Dashboard
- DTXSID70197456
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