ChemFOnt: Showing chemical card for {[4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid (CFc000118812)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:42:08 UTC

Chemfont ID

CFc000118812

Molecule Identification

Common Name

{[4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid

Definition

{[4-(2,4-dihydroxyphenyl)-8-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-(2,4-dihydroxyphenyl)-8-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-(hydroxymethyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[4-(2,4-dihydroxyphenyl)-8-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0,.0,.0,.0,]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonate	Generator
{[4-(2,4-dihydroxyphenyl)-8-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0,.0,.0,.0,]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulphonate	Generator
{[4-(2,4-dihydroxyphenyl)-8-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0,.0,.0,.0,]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulphonic acid	Generator
{[4-(2,4-dihydroxyphenyl)-8-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonate	Generator
{[4-(2,4-dihydroxyphenyl)-8-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulphonate	Generator
{[4-(2,4-dihydroxyphenyl)-8-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₃₄H₂₆O₁₄S

Average Molecular Weight

690.63

Monoisotopic Molecular Weight

690.104326691

IUPAC Name

{[4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0^{2,4}.0^{2,12}.0^{6,11}.0^{16,21}]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid

Traditional Name

[4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0^{2,4}.0^{2,12}.0^{6,11}.0^{16,21}]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=C(O)C=C(O)C=C1)C1=CC(O)=C2C3C(=O)C4(COS(O)(=O)=O)CC(C5=C(O4)C=C(O)C=C5)C33OC3(OC2=C1)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C34H26O14S/c35-18-4-3-17(24(38)11-18)2-1-16-9-26(40)29-28(10-16)47-34(22-8-6-19(36)12-25(22)39)33(48-34)23-14-32(31(41)30(29)33,15-45-49(42,43)44)46-27-13-20(37)5-7-21(23)27/h1-13,23,30,35-40H,14-15H2,(H,42,43,44)/b2-1+

InChI Key

UJHXEHYVMQRKLT-OWOJBTEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

3-prenylated flavans

Alternative Parents

Substituents

3-prenylated flavan
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Stilbene
Chromane
Benzopyran
1-benzopyran
Resorcinol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ketone
Ether
Oxirane
Organoheterocyclic compound
Oxacycle
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0138403)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	2.69	ALOGPS
logP	5.23	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	233.04 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	168.91 m³·mol⁻¹	ChemAxon
Polarizability	67.86 Å³	ChemAxon
Number of Rings	8	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

HMDB0138403

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-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid (CFc000118812)

MOL for CFc000118812 ({[4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid)

3D MOL for CFc000118812 ({[4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid)

3D SDF for CFc000118812 ({[4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid)

3D-SDF for CFc000118812 ({[4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid)

PDB for CFc000118812 ({[4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid)

3D PDB for CFc000118812 ({[4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid)

SMILES for CFc000118812 ({[4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid)

INCHI for CFc000118812 ({[4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid)

Structure for CFc000118812 ({[4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid)

3D Structure for CFc000118812 ({[4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-14-yl]methoxy}sulfonic acid)