Identification

PhytoHub ID
PHUB002031
Name
Cafestol stearate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
596.937
Monoisotopic Mass
596.480460541
Chemical Formula
C39H64O4
IUPAC Name
[(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methyl nonadecanoate
InChI Key
FNJONHVYAFLGBB-HUQKSBPVSA-N
InChI Identifier
InChI=1S/C39H64O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(40)43-30-39(41)29-38-26-22-33-32-24-27-42-34(32)23-25-37(33,2)35(38)21-20-31(39)28-38/h24,27,31,33,35,41H,3-23,25-26,28-30H2,1-2H3/t31-,33-,35+,37-,38+,39+/m1/s1
SMILES
[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC1=C2C=CO1)[C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCC)C4
Structure

Calculated Properties

Solubility (ALOGPS)
1.22e-03 g/l
LogS (ALOGPS)
-5.69
LogP (ALOGPS)
9.34
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
20
Polar Surface Area
59.67000000000001
Refractivity
175.94449999999998
Polarizability
76.82696254117118
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.745392583663205
pKa (strongest acidic)
13.752214944221015
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

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", "Carbonyl compounds", "Carboxylic acid esters", "Cyclic alcohols and derivatives", "Fatty acid esters", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aromatic heteropolycyclic compound", "Benzofuran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Fatty acid ester", "Fatty acyl", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Naphthofuran", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Tertiary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Arabica coffeeCoffee 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

Back