Identification

PhytoHub ID
PHUB002060
Name
Cofaryloside I
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
632.703
Monoisotopic Mass
632.283276857
Chemical Formula
C33H44O12
IUPAC Name
(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl (1S,5R,9R,10S,14R)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-3-ene-5-carboxylate
InChI Key
PHXOQJTVMPSDAD-RWXRVYDKSA-N
InChI Identifier
InChI=1S/C33H44O12/c1-29(10-3-11-30(2)22(29)9-12-31-14-19(8-13-33(30,31)42)32(41,16-31)17-35)28(40)45-27-25(24(38)23(37)21(15-34)43-27)44-26(39)18-4-6-20(36)7-5-18/h4-7,9,19,21,23-25,27,34-38,41-42H,3,8,10-17H2,1-2H3/t19?,21-,23-,24+,25-,27+,29-,30-,31+,32+,33-/m1/s1
SMILES
C[C@]1(CCC[C@]2(C)C1=CC[C@@]13CC(CC[C@@]21O)[C@@](O)(CO)C3)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C1=CC=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
3.04e-01 g/l
LogS (ALOGPS)
-3.32
LogP (ALOGPS)
1.21
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
8
Polar Surface Area
203.44
Refractivity
157.2700999999999
Polarizability
64.4223780251627
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810943291502934
pKa (strongest acidic)
8.490313918655062
Number of Rings
6
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
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Terpene glycosides
Direct Parent Name
Diterpene glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Cyclic alcohols and derivatives", "Dicarboxylic acids and derivatives", "Hexoses", "Hydrocarbon derivatives", "Kaurane diterpenoids", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Primary alcohols", "Secondary alcohols", "Tertiary alcohols", "p-Hydroxybenzoic acid alkyl esters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzoyl", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Dicarboxylic acid or derivatives", "Diterpene glycoside", "Diterpenoid", "Hexose monosaccharide", "Hydrocarbon derivative", "Kaurane diterpenoid", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Primary alcohol", "Secondary alcohol", "Tertiary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Roasted 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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