precursor

Showing entry for Archangelicin

Identification

PhytoHub ID
PHUB000235
Name
Archangelicin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
426.465
Monoisotopic Mass
426.167853177
Chemical Formula
C24H26O7
IUPAC Name
2-[(9R)-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate
InChI Key
RVGGCRQPGKFZDS-OGYNRYKTSA-N
InChI Identifier
InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21?/m1/s1
SMILES
C\C=C(\C)C(=O)O[C@H]1C(OC2=CC=C3C=CC(=O)OC3=C12)C(C)(C)OC(=O)C(\C)=C/C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.22e-03 g/l
LogS (ALOGPS)
-5.12
LogP (ALOGPS)
4.93
Hydrogen Acceptors
4
Hydrogen Donors
0
Rotatable Bond Count
7
Polar Surface Area
88.13
Refractivity
115.208
Polarizability
43.74770717813369
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.901387533458658
pKa (strongest acidic)
Not Available
Number of Rings
3
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

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
Angular furanocoumarins
Alternative Parent Names
["1-benzopyrans", "Alkyl aryl ethers", "Benzenoids", "Carbonyl compounds", "Coumarans", "Dicarboxylic acids and derivatives", "Enoate esters", "Fatty acid esters", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Angular furanocoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Coumaran", "Dicarboxylic acid or derivatives", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
AngelicaHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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