metabolite

Showing entry for 3,8-dihydroxy-1,4-cineol

Identification

PhytoHub ID
PHUB001798
Name
3,8-dihydroxy-1,4-cineol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
186.251
Monoisotopic Mass
186.12559444
Chemical Formula
C10H18O3
IUPAC Name
1-(2-hydroxypropan-2-yl)-4-methyl-7-oxabicyclo[2.2.1]heptan-2-ol
InChI Key
KWUCVCDZTRQQPX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O3/c1-8(2,12)10-5-4-9(3,13-10)6-7(10)11/h7,11-12H,4-6H2,1-3H3
SMILES
CC(C)(O)C12CCC(C)(CC1O)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.78e+01 g/l
LogS (ALOGPS)
-0.51
LogP (ALOGPS)
0.52
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
49.69
Refractivity
48.62989999999999
Polarizability
20.4081883058494
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.226407807790413
pKa (strongest acidic)
13.603509792600324
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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