ChemFOnt: Showing chemical card for (5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid (CFc000134043)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:06:08 UTC

Chemfont ID

CFc000134043

Molecule Identification

Common Name

(5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid

Definition

(5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on (5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonate	Generator
(5-{4-[(2-aminoethyl)sulphanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulphonate	Generator
(5-{4-[(2-aminoethyl)sulphanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₁₇H₂₁NO₁₀S₂

Average Molecular Weight

463.47

Monoisotopic Molecular Weight

463.060688228

IUPAC Name

(5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid

Traditional Name

(5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

NCCSC1C(O)C(OC2=CC(O)=CC(O)=C12)C1(O)CC(OS(O)(=O)=O)C(=O)C=C1

InChI Identifier

InChI=1S/C17H21NO10S2/c18-3-4-29-15-13-10(21)5-8(19)6-11(13)27-16(14(15)22)17(23)2-1-9(20)12(7-17)28-30(24,25)26/h1-2,5-6,12,14-16,19,21-23H,3-4,7,18H2,(H,24,25,26)

InChI Key

NVXNSZRTDCOZQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Tertiary alcohol
Cyclic ketone
Ketone
Secondary alcohol
Oxacycle
Dialkylthioether
Sulfenyl compound
Thioether
Ether
Polyol
Hydrocarbon derivative
Primary amine
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Amine
Organic oxide
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	11.4 g/L	ALOGPS
logP	-0.88	ALOGPS
logP	-1.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	9.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	196.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.81 m³·mol⁻¹	ChemAxon
Polarizability	43.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0153635

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 (5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid (CFc000134043)

MOL for CFc000134043 ((5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid)

3D MOL for CFc000134043 ((5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid)

3D SDF for CFc000134043 ((5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid)

3D-SDF for CFc000134043 ((5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid)

PDB for CFc000134043 ((5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid)

3D PDB for CFc000134043 ((5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid)

SMILES for CFc000134043 ((5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid)

INCHI for CFc000134043 ((5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid)

Structure for CFc000134043 ((5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid)

3D Structure for CFc000134043 ((5-{4-[(2-aminoethyl)sulfanyl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-5-hydroxy-2-oxocyclohex-3-en-1-yl)oxidanesulfonic acid)