ChemFOnt: Showing chemical card for Thelephoric acid (CFc000011761)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:59:37 UTC

Chemfont ID

CFc000011761

Molecule Identification

Common Name

Thelephoric acid

Definition

Thelephoric acid is found in mushrooms. Thelephoric acid is a constituent of the cap skin of Suillus grevillei (larch bolete)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Thelephate	Generator
Thelephic acid	Generator
2,3,8,9-Tetrahydroxybenzo[1,2-b:4,5-b']bisbenzofuran-6,12-dione, 9ci	HMDB

Chemical Formula

C₁₈H₈O₈

Average Molecular Weight

352.2513

Monoisotopic Molecular Weight

352.021917232

IUPAC Name

6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione

Traditional Name

6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione

CAS Registry Number

479-64-1

SMILES

OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=C2C=C(O)C(O)=C3)C1=O

InChI Identifier

InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H

InChI Key

PDICCECAPKBDBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030552)
Cell membrane (HMDB: HMDB0030552)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030552)

Source

Endogenous

Endogenous (HMDB: HMDB0030552)

Plant

Plant (HMDB: HMDB0030552)

Exogenous

Food

Food (HMDB: HMDB0030552)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0030552)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	2.71	ALOGPS
logP	1.86	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.34 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	86.51 m³·mol⁻¹	ChemAxon
Polarizability	33.98 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

HMDB0030552

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002428

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Thelephoric acid

METLIN ID

Not Available

PubChem Compound

135464206

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Thelephoric acid (CFc000011761)

MOL for CFc000011761 (Thelephoric acid)

3D MOL for CFc000011761 (Thelephoric acid)

3D SDF for CFc000011761 (Thelephoric acid)

3D-SDF for CFc000011761 (Thelephoric acid)

PDB for CFc000011761 (Thelephoric acid)

3D PDB for CFc000011761 (Thelephoric acid)

SMILES for CFc000011761 (Thelephoric acid)

INCHI for CFc000011761 (Thelephoric acid)

Structure for CFc000011761 (Thelephoric acid)

3D Structure for CFc000011761 (Thelephoric acid)