16-O-Methylkahweol
precursor
Showing entry for 16-O-Methylkahweol
Identification
- PhytoHub ID
- PHUB001703
- Name
- 16-O-Methylkahweol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 328.452
- Monoisotopic Mass
- 328.203844762
- Chemical Formula
- C21H28O3
- IUPAC Name
- [(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methanol
- InChI Key
- OHVRXOLZRGEGJQ-GVOJMRIRSA-N
- InChI Identifier
InChI=1S/C21H28O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h6-8,10,14,16,18,22H,3-5,9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1
- SMILES
CO[C@]1(CO)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C=CC2=C(C=CO2)[C@H]1CC3
- Structure
Structure for 16-O-Methylkahweol
Calculated Properties
- Solubility (ALOGPS)
- 6.92e-03 g/l
- LogS (ALOGPS)
- -4.68
- LogP (ALOGPS)
- 3.73
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 42.6
- Refractivity
- 94.26389999999998
- Polarizability
- 37.63355571900577
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.7744782844910354
- pKa (strongest acidic)
- 14.358205734399512
- Number of Rings
- 5
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
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
- ["Dialkyl ethers", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Oxacyclic compounds", "Primary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aromatic heteropolycyclic compound", "Dialkyl ether", "Ether", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Naphthofuran", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Primary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Green robusta coffee | Coffee and coffee products | Publications | Show | |
| Robusta coffee | 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