ChemFOnt: Showing chemical card for 6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000128118)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:21 UTC

Chemfont ID

CFc000128118

Molecule Identification

Common Name

Definition

6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Based on a literature review very few articles have been published on 6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0,.0,]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₁H₃₆O₁₁

Average Molecular Weight

584.618

Monoisotopic Molecular Weight

584.225761979

IUPAC Name

6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC2=C(OCC3C2OC2=C3C=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C2CC2OC2(C)C)C=C1O

InChI Identifier

InChI=1S/C31H36O11/c1-13(2)5-6-14-9-16-21(11-19(14)32)38-12-18-15-7-8-20(17(26(15)40-27(16)18)10-22-31(3,4)42-22)39-30-25(35)23(33)24(34)28(41-30)29(36)37/h5,7-9,11,18,22-25,27-28,30,32-35H,6,10,12H2,1-4H3,(H,36,37)

InChI Key

XWNWLRRKPHNJNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Isoflavanol
Furanoisoflavonoid skeleton
Pterocarpan
Isoflavan
Isoflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromane
Benzopyran
1-benzopyran
Coumaran
Benzofuran
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monosaccharide
Hydroxy acid
Oxane
Pyran
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Acetal
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0147709)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.89	ALOGPS
logP	2.89	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.91 m³·mol⁻¹	ChemAxon
Polarizability	60.52 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

HMDB0147709

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 6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000128118)

MOL for CFc000128118 (6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000128118 (6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000128118 (6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000128118 (6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000128118 (6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000128118 (6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000128118 (6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000128118 (6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000128118 (6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000128118 (6-({15-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)