ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid (CFc000128312)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:39 UTC

Chemfont ID

CFc000128312

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0,.0,]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₈H₃₄O₁₄

Average Molecular Weight

594.566

Monoisotopic Molecular Weight

594.194855775

IUPAC Name

3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0^{2,7}.0^{11,15}]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C2=C(OC3C2OOC3(C)C)C2=C1OC(=O)C=C2CCCO

InChI Identifier

InChI=1S/C28H34O14/c1-10(2)8-12(30)15-20-14(11(6-5-7-29)9-13(31)37-20)21-16(23-25(38-21)28(3,4)42-41-23)22(15)39-27-19(34)17(32)18(33)24(40-27)26(35)36/h9-10,17-19,23-25,27,29,32-34H,5-8H2,1-4H3,(H,35,36)

InChI Key

SDANALCXPMCUBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glucuronide
Angular furanocoumarin
1-o-glucuronide
Furanocoumarin
Glucuronic acid or derivatives
O-glycosyl compound
Butyrophenone
Coumarin
Benzopyran
1-benzopyran
Coumaran
Aryl alkyl ketone
Aryl ketone
Beta-hydroxy acid
Alkyl aryl ether
Pyranone
Benzenoid
Hydroxy acid
Monosaccharide
Pyran
Oxane
Heteroaromatic compound
Ortho-dioxolane
Lactone
Ketone
Dialkyl peroxide
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Carboxylic acid
Ether
Organoheterocyclic compound
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0147903)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.37 g/L	ALOGPS
logP	1.12	ALOGPS
logP	0.65	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.63	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	207.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	138.7 m³·mol⁻¹	ChemAxon
Polarizability	58.53 Å³	ChemAxon
Number of Rings	5	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

HMDB0147903

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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 3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid (CFc000128312)

MOL for CFc000128312 (3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000128312 (3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000128312 (3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000128312 (3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000128312 (3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000128312 (3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000128312 (3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000128312 (3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000128312 (3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000128312 (3,4,5-trihydroxy-6-{[3-(3-hydroxypropyl)-14,14-dimethyl-8-(3-methylbutanoyl)-5-oxo-6,12,13,16-tetraoxatetracyclo[8.6.0.0²,⁷.0¹¹,¹⁵]hexadeca-1(10),2(7),3,8-tetraen-9-yl]oxy}oxane-2-carboxylic acid)