Identification

PhytoHub ID
PHUB002057
Name
20-nor-cofaryloside I
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
334.456
Monoisotopic Mass
334.214409446
Chemical Formula
C20H30O4
IUPAC Name
(1S,2R,6R,8S,11R,12R)-6-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-15-oxapentacyclo[11.2.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-14-one
InChI Key
XCVYSZKHDFAIHD-NGTVOIFHSA-N
InChI Identifier
InChI=1S/C20H30O4/c1-12-14-4-8-20(24-16(14)22)15(12)5-7-18-9-13(3-6-17(18,20)2)19(23,10-18)11-21/h12-15,21,23H,3-11H2,1-2H3/t12-,13?,14?,15+,17+,18-,19-,20-/m0/s1
SMILES
[H][C@]12CC[C@@]34CC(CC[C@@]3(C)[C@]11CCC([C@@H]2C)C(=O)O1)[C@@](O)(CO)C4
Structure

Calculated Properties

Solubility (ALOGPS)
5.89e-02 g/l
LogS (ALOGPS)
-3.75
LogP (ALOGPS)
1.78
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
66.76
Refractivity
88.81839999999997
Polarizability
36.78385650362578
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.075757797732578
pKa (strongest acidic)
13.684916191881502
Number of Rings
5
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Naphthopyrans
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Naphthopyrans
Alternative Parent Names
["1,2-diols", "Carbonyl compounds", "Carboxylic acid esters", "Cyclic alcohols and derivatives", "Delta valerolactones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Naphthalenes", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Primary alcohols", "Pyrans", "Tertiary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1,2-diol", "Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Delta valerolactone", "Delta_valerolactone", "Hydrocarbon derivative", "Lactone", "Monocarboxylic acid or derivatives", "Naphthalene", "Naphthopyran", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxane", "Primary alcohol", "Pyran", "Tertiary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Green 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

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