precursor

Showing entry for Achillin

Identification

PhytoHub ID
PHUB000100
Name
Achillin
Systematic Name
Not Available
Synonyms
  • Santolin
CAS Number
Not Available
Average Mass
246.306
Monoisotopic Mass
246.12559444
Chemical Formula
C15H18O3
IUPAC Name
(3R,3aS,9aS,9bS)-3,6,9-trimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione
InChI Key
BJPSSVHNEGMBDQ-OAACRXHESA-N
InChI Identifier
InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1
SMILES
C[C@@H]1[C@@H]2CCC(C)=C3[C@@H]([C@H]2OC1=O)C(C)=CC3=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.93e-01 g/l
LogS (ALOGPS)
-2.80
LogP (ALOGPS)
2.18
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
43.370000000000005
Refractivity
68.71629999999999
Polarizability
26.890628480309648
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.144736140762841
pKa (strongest acidic)
16.229932125216923
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Chamomile teaTeas and herbal teas 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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