Achillin
precursor
Showing entry for Achillin
Identification
- PhytoHub ID
- PHUB000100
- Name
- Achillin
- Synonyms
- Santolin
- CAS Number
- Not Available
- Average Mass
- 246.306
- Monoisotopic Mass
- 246.12559444
- Chemical Formula
- C15H18O3
- IUPAC Name
- achillin
- 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
[H][C@@]12CCC(C)=C3C(=O)C=C(C)[C@]3([H])[C@@]1([H])OC(=O)[C@@H]2C
- Structure
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)
- -5.144736140763016
- pKa (strongest acidic)
- 15.413396323654869
Taxonomy
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| BML80680 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| BML80681 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Chamomile tea | Teas and herbal teas | Publications | Show |
Metabolism
No metabolism information available
Achillin