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[[email protected]]1(CO)C[[email protected]]23C[[email protected]@H]1CC[[email protected]]2[[email protected]]1(C)CCC2=C(C=CO2)[[email protected]]1CC3
Structure

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

Taxonomy

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

No spectra information available

Food Sources

NameGroup
Green robusta coffeeCoffee and coffee products PublicationsShow
Roasted coffeeCoffee and coffee products PublicationsShow
Robusta coffeeCoffee and coffee products PublicationsShow

Metabolism

No metabolism information available

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