ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid (CFc000130786)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:00:28 UTC

Chemfont ID

CFc000130786

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1,]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₃₉H₅₄O₂₁

Average Molecular Weight

858.84

Monoisotopic Molecular Weight

858.315758759

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=CC(CCC(O)CCCC2)=C1

InChI Identifier

InChI=1S/C39H54O21/c1-53-33-19-12-16(5-3-4-6-17(41)9-7-15-8-10-20(18(19)11-15)56-38-31(50)27(46)28(47)34(60-38)36(51)52)32(35(33)54-2)59-39-30(49)26(45)24(43)22(58-39)14-55-37-29(48)25(44)23(42)21(13-40)57-37/h8,10-12,17,21-31,34,37-50H,3-7,9,13-14H2,1-2H3,(H,51,52)

InChI Key

OMAJLKRRIDHZER-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,meta-bridged biphenyls

Alternative Parents

Substituents

Meta,meta-bridged biphenyl
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Fatty acyl
Benzenoid
Pyran
Hydroxy acid
Oxane
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Ether
Polyol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.54 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	-1.9	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	333.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	197.61 m³·mol⁻¹	ChemAxon
Polarizability	84.53 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

HMDB0150377

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-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid (CFc000130786)

MOL for CFc000130786 (3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid)

3D MOL for CFc000130786 (3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid)

3D SDF for CFc000130786 (3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for CFc000130786 (3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid)

PDB for CFc000130786 (3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid)

3D PDB for CFc000130786 (3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid)

SMILES for CFc000130786 (3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid)

INCHI for CFc000130786 (3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid)

Structure for CFc000130786 (3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid)

3D Structure for CFc000130786 (3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid)