ChemFOnt: Showing chemical card for curcumin 4',4''-O-beta-D-digentiobioside (CFc000283815)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:26 UTC

Chemfont ID

CFc000283815

Molecule Identification

Common Name

curcumin 4',4''-O-beta-D-digentiobioside

Definition

Curcumin 4',4''-o-beta-d-digentiobioside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Curcumin 4',4''-o-beta-d-digentiobioside can be found in a number of food items such as papaya, gooseberry, shea tree, and catjang pea, which makes curcumin 4',4''-o-beta-d-digentiobioside a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₅H₆₀O₂₆

Average Molecular Weight

1016.949

Monoisotopic Molecular Weight

1016.337282052

IUPAC Name

5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

Traditional Name

5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(O)=CC(=O)C=CC2=CC(OC)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=C2)=CC=C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C45H60O26/c1-62-24-11-18(5-9-22(24)66-44-40(60)36(56)32(52)28(70-44)16-64-42-38(58)34(54)30(50)26(14-46)68-42)3-7-20(48)13-21(49)8-4-19-6-10-23(25(12-19)63-2)67-45-41(61)37(57)33(53)29(71-45)17-65-43-39(59)35(55)31(51)27(15-47)69-43/h3-13,26-48,50-61H,14-17H2,1-2H3

InChI Key

QQCCVSOGYVAKGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Curcumin
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Oxane
Benzenoid
Alpha,beta-unsaturated ketone
Acryloyl-group
Enone
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Acetal
Oxacycle
Enol
Ether
Organoheterocyclic compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-6626 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.35 g/L	ALOGPS
logP	-0.73	ALOGPS
logP	-4.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	412.82 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	235.24 m³·mol⁻¹	ChemAxon
Polarizability	101.36 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0304299

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030750

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75239969

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for curcumin 4',4''-O-beta-D-digentiobioside (CFc000283815)

MOL for CFc000283815 (curcumin 4',4''-O-beta-D-digentiobioside)

3D MOL for CFc000283815 (curcumin 4',4''-O-beta-D-digentiobioside)

3D SDF for CFc000283815 (curcumin 4',4''-O-beta-D-digentiobioside)

3D-SDF for CFc000283815 (curcumin 4',4''-O-beta-D-digentiobioside)

PDB for CFc000283815 (curcumin 4',4''-O-beta-D-digentiobioside)

3D PDB for CFc000283815 (curcumin 4',4''-O-beta-D-digentiobioside)

SMILES for CFc000283815 (curcumin 4',4''-O-beta-D-digentiobioside)

INCHI for CFc000283815 (curcumin 4',4''-O-beta-D-digentiobioside)

Structure for CFc000283815 (curcumin 4',4''-O-beta-D-digentiobioside)

3D Structure for CFc000283815 (curcumin 4',4''-O-beta-D-digentiobioside)