precursor

Showing entry for 1-Sinapoyl-2,2'-diferuloylgentiobiose

Identification

PhytoHub ID
PHUB000515
Name
1-Sinapoyl-2,2'-diferuloylgentiobiose
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
900.836
Monoisotopic Mass
900.268808566
Chemical Formula
C43H48O21
IUPAC Name
6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
InChI Key
JULNRMTUIWVSQY-BHTVJVQFSA-N
InChI Identifier
InChI=1S/C43H48O21/c1-55-26-15-21(5-10-24(26)45)7-12-32(47)62-40-38(53)36(51)30(19-44)60-42(40)59-20-31-37(52)39(54)41(63-33(48)13-8-22-6-11-25(46)27(16-22)56-2)43(61-31)64-34(49)14-9-23-17-28(57-3)35(50)29(18-23)58-4/h5-18,30-31,36-46,50-54H,19-20H2,1-4H3/b12-7+,13-8+,14-9+
SMILES
COC1=CC(\C=C\C(=O)OC2C(OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C(O)C2O)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.88e-02 g/l
LogS (ALOGPS)
-4.27
LogP (ALOGPS)
2.81
Hydrogen Acceptors
18
Hydrogen Donors
8
Rotatable Bond Count
20
Polar Surface Area
305.34999999999997
Refractivity
218.83530000000002
Polarizability
88.1354034747874
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981084069384999
pKa (strongest acidic)
9.104369865528588
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
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Cinnamic acids and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydroxycinnamic acids and derivatives
Direct Parent Name
Hydroxycinnamic acid glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Coumaric acids and derivatives", "Dimethoxybenzenes", "Disaccharides", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Methoxyphenols", "O-cinnamoyl glycosides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Primary alcohols", "Secondary alcohols", "Styrenes", "Tricarboxylic acids and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Anisole", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Coumaric acid or derivatives", "Dimethoxybenzene", "Disaccharide", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxycinnamic acid glycoside", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "O-cinnamoyl glycoside", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Primary alcohol", "Secondary alcohol", "Styrene", "Tricarboxylic acid or derivatives"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, Cabbages 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