Identification

PhytoHub ID
PHUB002032
Name
isoKahweol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
314.425
Monoisotopic Mass
314.188194697
Chemical Formula
C20H26O3
IUPAC Name
(1S,12S,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-3,5(9),6-trien-17-ol
InChI Key
FBPQUOTVJDTLEJ-KDLSBZNDSA-N
InChI Identifier
InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h4,6,9,13,17,21-22H,2-3,5,7-8,10-12H2,1H3/t13?,17?,18-,19+,20+/m1/s1
SMILES
C[C@@]12CCC3=C(C=CO3)C1=CC[C@@]13CC(CCC21)[C@@](O)(CO)C3
Structure

Calculated Properties

Solubility (ALOGPS)
3.21e-02 g/l
LogS (ALOGPS)
-3.99
LogP (ALOGPS)
3.01
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
53.6
Refractivity
89.4001
Polarizability
35.661947435281334
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.7894379944364887
pKa (strongest acidic)
13.684962819969776
Number of Rings
5
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Naphthofurans
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Naphthofurans
Alternative Parent Names
["1,2-diols", "Benzofurans", "Cyclic alcohols and derivatives", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Oxacyclic compounds", "Primary alcohols", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1,2-diol", "Alcohol", "Aromatic heteropolycyclic compound", "Benzofuran", "Cyclic alcohol", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Naphthofuran", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Primary alcohol", "Tertiary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Arabica coffee oilCoffee 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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