ChemFOnt: Showing chemical card for {[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid (CFc000113433)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:34:05 UTC

Chemfont ID

CFc000113433

Molecule Identification

Common Name

{[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid

Definition

{[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2h,8h-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2h,8h-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-{[7-(1-hydroxy-2-methylbut-3-en-2-yl)-2,2-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-8-oxo-2h,8h-pyrano[3,2-g]chromen-10-yl]oxy}-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2h,8h-pyrano[3,2-g]chromen-2-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
{[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonate	Generator
{[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulphonate	Generator
{[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₄₈H₅₄O₁₂S

Average Molecular Weight

855.01

Monoisotopic Molecular Weight

854.333598353

IUPAC Name

Traditional Name

[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxopyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxysulfonic acid

CAS Registry Number

None

SMILES

CC(C)(OC1=C2C=C(C(=O)OC2=C(OC2=C3C=C(C(=O)OC3=C(C3=C2C=CC(C)(C)O3)C(C)(C)C=C)C(C)(C)C=C)C2=C1C=CC(C)(C)O2)C(C)(COS(O)(=O)=O)C=C)C=C

InChI Identifier

InChI=1S/C48H54O12S/c1-16-43(5,6)31-24-29-34(27-20-22-46(11,12)59-37(27)33(44(7,8)17-2)36(29)56-41(31)49)55-40-38-30(25-32(42(50)57-38)48(15,19-4)26-54-61(51,52)53)35(58-45(9,10)18-3)28-21-23-47(13,14)60-39(28)40/h16-25H,1-4,26H2,5-15H3,(H,51,52,53)

InChI Key

XDNKTLAALFJTNB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Linear pyranocoumarins

Alternative Parents

Substituents

Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Diaryl ether
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Pyran
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Heteroaromatic compound
Organic sulfuric acid or derivatives
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133024)

Plant

Plant (HMDB: HMDB0133024)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.2e-05 g/L	ALOGPS
logP	4.78	ALOGPS
logP	7.76	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	153.12 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	237.08 m³·mol⁻¹	ChemAxon
Polarizability	90 Å³	ChemAxon
Number of Rings	6	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

HMDB0133024

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090078

KNApSAcK ID

Not Available

Chemspider ID

74853099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131837003

PDB ID

Not Available

ChEBI ID

180796

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid (CFc000113433)

MOL for CFc000113433 ({[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid)

3D MOL for CFc000113433 ({[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid)

3D SDF for CFc000113433 ({[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid)

3D-SDF for CFc000113433 ({[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid)

PDB for CFc000113433 ({[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid)

3D PDB for CFc000113433 ({[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid)

SMILES for CFc000113433 ({[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid)

INCHI for CFc000113433 ({[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid)

Structure for CFc000113433 ({[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid)

3D Structure for CFc000113433 ({[2-(10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-5-[(2-methylbut-3-en-2-yl)oxy]-2-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl)-2-methylbut-3-en-1-yl]oxy}sulfonic acid)