Achillin
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
Structure for Achillin
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 Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| BML80680 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| BML80681 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
Spectra from Phytohub
|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Chamomile tea | Teas and herbal teas | Publications | Show |
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