isoKahweol
precursor
Showing entry for isoKahweol
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
Structure for isoKahweol
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
External Links
- PubChem
- 122218696
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 Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Arabica coffee oil | Coffee and coffee products | Publications | Show |
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