ContaminantDB: Austalide B

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 21:11:20 UTC

Update Date

2016-11-09 01:17:44 UTC

Accession Number

CHEM023621

Identification

Common Name

Austalide B

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₈

Average Molecular Mass

474.543 g/mol

Monoisotopic Mass

474.225 g/mol

CAS Registry Number

81543-02-4

IUPAC Name

2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one

Traditional Name

2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-11-one

SMILES

COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CC(O)C34OC(CCC13C)(OC)OC4(C)C)O2

InChI Identifier

InChI=1S/C26H34O8/c1-13-15-12-31-21(28)18(15)20(29-6)14-10-16-23(4)8-9-25(30-7)33-22(2,3)26(23,34-25)17(27)11-24(16,5)32-19(13)14/h16-17,27H,8-12H2,1-7H3

InChI Key

ZVFMDVFPBVFGPG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Phthalide
Isobenzofuranone
Isocoumaran
Anisole
Alkyl aryl ether
Carboxylic acid orthoester
Ortho ester
Oxepane
Benzenoid
Oxane
Meta-dioxolane
Cyclic alcohol
Secondary alcohol
Orthocarboxylic acid derivative
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxide
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	2.98	ALOGPS
logP	3.57	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.77	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	122.4 m³·mol⁻¹	ChemAxon
Polarizability	50.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-3440900000-487775a98907abeed7f4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-001i-6441390000-8efa1635aa8e2255887e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0080900000-8a49d194b1ae5a0ec940	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0190500000-ff91bc80465e1ac2297f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9770100000-30559334e8d203ca565a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-e4ef1b4dd6d68ab3d652	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0596-0110900000-66d5190c99bf481b5387	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-0928600000-6de32434422a13fb8be6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-1a23a00ec07d277e3624	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1000900000-bc7a855737e26d9598f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-074i-1205900000-6b45e1dda1f1ccaed33a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-97482fd0ad867393fca3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003s-0110900000-1441415e2a98ebb41aa1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07ou-1020900000-badb71513ebe7b107501	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054593

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

138997

ChEBI ID

Not Available

PubChem Compound ID

157978

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Austalide B (CHEM023621)

Structure for CHEM023621: Austalide B