16-O-Methylcafestol
precursor
Showing entry for 16-O-Methylcafestol
Identification
- PhytoHub ID
- PHUB000001
- Name
- 16-O-Methylcafestol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 330.468
- Monoisotopic Mass
- 330.219494826
- Chemical Formula
- C21H30O3
- IUPAC Name
- [(1S,4S,12S,13R,16S,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methanol
- InChI Key
- BDVVNPOGDNWUOI-VVHJISIGSA-N
- InChI Identifier
InChI=1S/C21H30O3/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/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16+,18-,19+,20-,21-/m0/s1
- SMILES
CO[C@]1(CO)C[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCC2=C(C=CO2)[C@H]1CC3
- Structure
Structure for 16-O-Methylcafestol
Calculated Properties
- Solubility (ALOGPS)
- 7.30e-03 g/l
- LogS (ALOGPS)
- -4.66
- LogP (ALOGPS)
- 3.64
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 42.6
- Refractivity
- 93.3013
- Polarizability
- 0.0
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.729103849493244
- pKa (strongest acidic)
- 14.358205957739798
- Number of Rings
- 5
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 68103163
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
- ["Benzofurans", "Dialkyl ethers", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Oxacyclic compounds", "Primary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aromatic heteropolycyclic compound", "Benzofuran", "Dialkyl ether", "Ether", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Naphthofuran", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Primary alcohol"]
Spectra from Phytohub
Food Sources
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