Identification

PhytoHub ID
PHUB000258
Name
Byakangelicin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
334.324
Monoisotopic Mass
334.10525292
Chemical Formula
C17H18O7
IUPAC Name
9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one
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[[email protected]@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
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Furanocoumarins
Direct Parent Name
5-methoxypsoralens
Alternative Parent Names
["1,2-diols", "1-benzopyrans", "Alkyl aryl ethers", "Anisoles", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Secondary alcohols", "Tertiary alcohols"]
External Descriptor Annotations
["Furanocoumarins", "psoralens"]
Substituent Names
["1,2-diol", "1-benzopyran", "5-methoxypsoralen", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Ether", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone", "Secondary alcohol", "Tertiary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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