ChemFOnt: Showing chemical card for 6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000119811)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:43:38 UTC

Chemfont ID

CFc000119811

Molecule Identification

Common Name

6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulphonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulphonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₃₃H₃₄N₂O₁₄S₂

Average Molecular Weight

746.76

Monoisotopic Molecular Weight

746.145146131

IUPAC Name

6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=C(C=C1)C(=C1C=CC(=CC1=O)N(C)C)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=CC2=CC(=CC=C12)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C33H34N2O14S2/c1-34(2)18-7-5-16(6-8-18)25(22-11-9-19(35(3)4)15-23(22)36)26-21-12-10-20(50(42,43)44)13-17(21)14-24(51(45,46)47)30(26)48-33-29(39)27(37)28(38)31(49-33)32(40)41/h5-15,27-29,31,33,37-39H,1-4H3,(H,40,41)(H,42,43,44)(H,45,46,47)

InChI Key

HZUUOOBBILFELA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Sulfonated stilbene
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Naphthalene sulfonate
2-naphthalene sulfonic acid or derivatives
2-naphthalene sulfonate
Naphthalene sulfonic acid or derivatives
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
O-quinomethane
Quinomethane
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Beta-hydroxy acid
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Oxane
Pyran
Benzenoid
Vinylogous amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Secondary alcohol
Cyclic ketone
Tertiary amine
Amino acid
Tertiary aliphatic amine
Amino acid or derivatives
Ketone
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Enamine
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Organosulfur compound
Amine
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0139402)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.68 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	-1.4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	4.39	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	248.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	193.89 m³·mol⁻¹	ChemAxon
Polarizability	71.9 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

HMDB0139402

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-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000119811)

MOL for CFc000119811 (6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000119811 (6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000119811 (6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000119811 (6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000119811 (6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000119811 (6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000119811 (6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000119811 (6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000119811 (6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000119811 (6-[(1-{[4-(dimethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene][4-(dimethylamino)phenyl]methyl}-3,6-disulfonaphthalen-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)