ChemFOnt: Showing chemical card for 11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium (CFc000115284)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:36:48 UTC

Chemfont ID

CFc000115284

Molecule Identification

Common Name

11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

Definition

11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of [1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene][(3,4,5-trihydroxy-6-{[11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,9(13),10-pentaen-4-yl]oxy}oxan-2-yl)methyl]oxidanium. It is generated by Liver carboxylesterase 1 (P23141) enzyme via a hydrolysis-of-carboxylic-acid-ester-pattern1 reaction. This hydrolysis-of-carboxylic-acid-ester-pattern1 occurs in humans and human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₁H₂₉O₁₃

Average Molecular Weight

609.559

Monoisotopic Molecular Weight

609.160267414

IUPAC Name

11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

Traditional Name

11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

CAS Registry Number

None

SMILES

COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C2=CC(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C31H28O13/c1-39-21-7-14(8-22(40-2)25(21)35)29-30(44-31-28(38)27(37)26(36)23(12-32)43-31)17-11-18(13-3-5-15(33)6-4-13)41-19-9-16(34)10-20(42-29)24(17)19/h3-11,23,26-28,31-32,36-38H,12H2,1-2H3,(H2-,33,34,35)/p+1

InChI Key

QVDUZUIZMDYJSK-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Benzopyran
1-benzopyran
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134875)

Plant

Plant (HMDB: HMDB0134875)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.08 g/L	ALOGPS
logP	2.92	ALOGPS
logP	0.18	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	200.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.93 m³·mol⁻¹	ChemAxon
Polarizability	60.86 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

HMDB0134875

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091867

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium (CFc000115284)

MOL for CFc000115284 (11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium)

3D MOL for CFc000115284 (11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium)

3D SDF for CFc000115284 (11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium)

3D-SDF for CFc000115284 (11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium)

PDB for CFc000115284 (11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium)

3D PDB for CFc000115284 (11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium)

SMILES for CFc000115284 (11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium)

INCHI for CFc000115284 (11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium)

Structure for CFc000115284 (11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium)

3D Structure for CFc000115284 (11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium)