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
achillin
InChI Key
BJPSSVHNEGMBDQ-XRGFURSPNA-N
InChI Identifier
InChI=1/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+/s2
SMILES
C[[email protected]@H]1[[email protected]@H]2CCC(C)=C3[[email protected]@H]([[email protected]]2OC1=O)C(C)=CC3=O
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)
-5.144736140762841
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

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
BML80680MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML80681MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
Chamomile teaTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

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