ChemFOnt: Showing chemical card for (4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid (CFc000119857)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:43:42 UTC

Chemfont ID

CFc000119857

Molecule Identification

Common Name

(4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid

Definition

(4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(4-hydroxy-3-methoxyphenyl)-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaene-4,5-diol. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0,.0,]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonate	Generator
(4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0,.0,]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulphonate	Generator
(4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0,.0,]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulphonic acid	Generator
(4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonate	Generator
(4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulphonate	Generator
(4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₁₈N₂O₈S

Average Molecular Weight

446.43

Monoisotopic Molecular Weight

446.078386722

IUPAC Name

(4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0^{4,15}.0^{12,16}]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid

Traditional Name

(4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0^{4,15}.0^{12,16}]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OS(O)(=O)=O)C=CC(=C1)C1OC2=C3C4=C(NC=C4CCN=C(O)C13O)C=C2

InChI Identifier

InChI=1S/C20H18N2O8S/c1-28-15-8-10(2-4-13(15)30-31(25,26)27)18-20(24)17-14(29-18)5-3-12-16(17)11(9-22-12)6-7-21-19(20)23/h2-5,8-9,18,22,24H,6-7H2,1H3,(H,21,23)(H,25,26,27)

InChI Key

JYTFMLJTXIINRV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Phenylsulfate
3-alkylindole
Arylsulfate
Indole or derivatives
Indole
Coumaran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Sulfuric acid monoester
Benzenoid
Sulfate-ester
Sulfuric acid ester
Monocyclic benzene moiety
Tertiary alcohol
Cyclic carboximidic acid
Pyrrole
Organic sulfuric acid or derivatives
Heteroaromatic compound
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0139448)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	0.81	ALOGPS
logP	-2.8	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-7.5	ChemAxon
pKa (Strongest Basic)	10.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.52 m³·mol⁻¹	ChemAxon
Polarizability	42.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0139448

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 (4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid (CFc000119857)

MOL for CFc000119857 ((4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid)

3D MOL for CFc000119857 ((4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid)

3D SDF for CFc000119857 ((4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid)

3D-SDF for CFc000119857 ((4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid)

PDB for CFc000119857 ((4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid)

3D PDB for CFc000119857 ((4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid)

SMILES for CFc000119857 ((4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid)

INCHI for CFc000119857 ((4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid)

Structure for CFc000119857 ((4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid)

3D Structure for CFc000119857 ((4-{4,5-dihydroxy-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),5,9,12(16),13-pentaen-3-yl}-2-methoxyphenyl)oxidanesulfonic acid)