precursor

Showing entry for Dehydrokahweol

Identification

PhytoHub ID
PHUB001717
Name
Dehydrokahweol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
296.41
Monoisotopic Mass
296.177630013
Chemical Formula
C20H24O2
IUPAC Name
{12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10,17-tetraen-17-yl}methanol
InChI Key
NHWSMZVXULVGOK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H24O2/c1-19-7-5-17-15(6-9-22-17)16(19)4-8-20-10-13(2-3-18(19)20)14(11-20)12-21/h5-7,9,11,13,16,18,21H,2-4,8,10,12H2,1H3
SMILES
CC12C=CC3=C(C=CO3)C1CCC13CC(CCC21)C(CO)=C3
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.38e-03 g/l
LogS (ALOGPS)
-4.50
LogP (ALOGPS)
4.41
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
33.370000000000005
Refractivity
88.91159999999999
Polarizability
34.11625863400434
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.831088474541819
pKa (strongest acidic)
17.09754078224996
Number of Rings
5
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Arabica coffeeCoffee and coffee products PublicationsShow
Roasted coffeeCoffee and coffee products 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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