ChemFOnt: Showing chemical card for (4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid (CFc000118026)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:56 UTC

Chemfont ID

CFc000118026

Molecule Identification

Common Name

Definition

(4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1,14-dihydroxy-9-(4-hydroxyphenyl)-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione. 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-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1,.0,.0,.0,.0,.0,]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonate	Generator
(4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1,.0,.0,.0,.0,.0,]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulphonate	Generator
(4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1,.0,.0,.0,.0,.0,]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulphonic acid	Generator
(4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonate	Generator
(4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulphonate	Generator
(4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₃₈H₂₂O₁₀S

Average Molecular Weight

670.64

Monoisotopic Molecular Weight

670.093368082

IUPAC Name

(4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1^{10,14}.0^{3,12}.0^{6,11}.0^{13,26}.0^{16,25}.0^{19,24}]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC12OC3=C4C5C1C1=C(OC5(O)C(=O)C5=C(C=CC(C=C3)=C45)C3=CC=C(OS(O)(=O)=O)C=C3)C=CC3=C1C(C2=O)=C(C=C3)C1=CC=CC=C1

InChI Identifier

InChI=1S/C38H22O10S/c39-35-29-23(18-4-2-1-3-5-18)14-8-20-10-16-25-31(27(20)29)33-34-32-26(46-37(33,35)41)17-11-21-9-15-24(30(28(21)32)36(40)38(34,42)47-25)19-6-12-22(13-7-19)48-49(43,44)45/h1-17,33-34,41-42H,(H,43,44,45)

InChI Key

QZUUUTYIQVGWDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavans

Alternative Parents

Substituents

Isoflavan
Phenylnaphthalene
Naphthopyranone
Dibenzopyran
Naphthopyran
Xanthene
Phenalane
Phenylsulfate
Chromane
Benzopyran
Arylsulfate
Naphthalene
1-benzopyran
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Pyranone
Sulfuric acid ester
Benzenoid
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Pyran
Organic sulfuric acid or derivatives
Ketone
Hemiacetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137617)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	3.18	ALOGPS
logP	6.22	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	175.12 m³·mol⁻¹	ChemAxon
Polarizability	67.32 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0137617

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-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid (CFc000118026)

MOL for CFc000118026 ((4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid)

3D MOL for CFc000118026 ((4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid)

3D SDF for CFc000118026 ((4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid)

3D-SDF for CFc000118026 ((4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid)

PDB for CFc000118026 ((4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid)

3D PDB for CFc000118026 ((4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid)

SMILES for CFc000118026 ((4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid)

INCHI for CFc000118026 ((4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid)

Structure for CFc000118026 ((4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid)

3D Structure for CFc000118026 ((4-{1,14-dihydroxy-27,28-dioxo-22-phenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaen-9-yl}phenyl)oxidanesulfonic acid)