ChemFOnt: Showing chemical card for {11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid (CFc000106556)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:01 UTC

Chemfont ID

CFc000106556

Molecule Identification

Common Name

{11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid

Definition

{11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 11,14-dihydroxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonate	Generator
{11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulphonate	Generator
{11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₆H₁₀O₁₀S

Average Molecular Weight

394.31

Monoisotopic Molecular Weight

393.999467696

IUPAC Name

{11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid

Traditional Name

{11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

OC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)CC1OS(O)(=O)=O)C(=O)O2

InChI Identifier

InChI=1S/C16H10O10S/c17-6-3-8-10(5-1-2-23-16(5)24-8)14-11(6)13-9(26-27(20,21)22)4-7(18)12(13)15(19)25-14/h1-3,5,9,16-17H,4H2,(H,20,21,22)

InChI Key

SXMWJHAPCPBNIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Benzopyran
1-benzopyran
Coumaran
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Dihydrofuran
Heteroaromatic compound
Organic sulfuric acid or derivatives
Ketone
Lactone
Oxacycle
Acetal
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126147)

Plant

Plant (HMDB: HMDB0126147)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.96 g/L	ALOGPS
logP	-0.03	ALOGPS
logP	0.42	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.46 m³·mol⁻¹	ChemAxon
Polarizability	34.51 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0126147

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085022

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

131832590

PDB ID

Not Available

ChEBI ID

169825

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid (CFc000106556)

MOL for CFc000106556 ({11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid)

3D MOL for CFc000106556 ({11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid)

3D SDF for CFc000106556 ({11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid)

3D-SDF for CFc000106556 ({11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid)

PDB for CFc000106556 ({11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid)

3D PDB for CFc000106556 ({11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid)

SMILES for CFc000106556 ({11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid)

INCHI for CFc000106556 ({11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid)

Structure for CFc000106556 ({11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid)

3D Structure for CFc000106556 ({11-hydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-14-yl}oxidanesulfonic acid)