precursor

Showing entry for Dehydrocafestol

Identification

PhytoHub ID
PHUB001716
Name
Dehydrocafestol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
298.426
Monoisotopic Mass
298.193280077
Chemical Formula
C20H26O2
IUPAC Name
{12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,17-trien-17-yl}methanol
InChI Key
JNDHLTWPNCPVFH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H26O2/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/h6,9,11,13,16,18,21H,2-5,7-8,10,12H2,1H3
SMILES
CC12CCC3=C(C=CO3)C1CCC13CC(CCC21)C(CO)=C3
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.67e-03 g/l
LogS (ALOGPS)
-4.54
LogP (ALOGPS)
4.20
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
33.370000000000005
Refractivity
87.94899999999998
Polarizability
34.323326665827764
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.825673622405368
pKa (strongest acidic)
17.097540830853617
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
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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