ContaminantDB: Diasarone 2

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:25:27 UTC

Update Date

2016-11-09 01:20:43 UTC

Accession Number

CHEM032478

Identification

Common Name

Diasarone 2

Class

Small Molecule

Description

Diasarone 2 is found in herbs and spices. Diasarone 2 is isolated from rhizomes of Acorus calamus (sweet flag).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Ethyl-2,3-dihydro-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-1H-indene, 9ci	HMDB
g-Diasarone	HMDB

Chemical Formula

C₂₄H₃₂O₆

Average Molecular Mass

416.507 g/mol

Monoisotopic Mass

416.220 g/mol

CAS Registry Number

80434-33-9

IUPAC Name

1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene

Traditional Name

1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene

SMILES

CCC1C(C)C(C2=C(OC)C(OC)=CC(OC)=C12)C1=C(OC)C=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C24H32O6/c1-9-14-13(2)21(15-10-17(26-4)18(27-5)11-16(15)25-3)23-22(14)19(28-6)12-20(29-7)24(23)30-8/h10-14,21H,9H2,1-8H3

InChI Key

ZPOQFZFDKXZAGL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.0022 g/L	ALOGPS
logP	4.9	ALOGPS
logP	4.47	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.06 m³·mol⁻¹	ChemAxon
Polarizability	45.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0029300000-3c7d68bb600d2e19f7b9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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, Negative	splash10-014i-0001900000-59f8d42b3a14b9793d41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066s-0109200000-fe676aaea3f4c0a077b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07vi-0119000000-8f0bea6f09d4cf1e0347	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-9a890c6be382e03ff0e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0106900000-04c8c41dd31c75d76615	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-1019000000-0df2dfcfed7bce1dafde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0013900000-d40bfffc3a2ef0374cbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014s-2139400000-fe7c610b82bc2c3794b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fer-3449300000-1395b5e1b9a3b9de095d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000900000-3a0512ab63f1ceb02863	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0131900000-fd43aa6a61d3432fa300	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0629-0194100000-cda157a38bf69bf6c21c	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

HMDB0039145

FooDB ID

FDB018665

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054853

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

11300977

ChEBI ID

Not Available

PubChem Compound ID

22274848

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Diasarone 2 (CHEM032478)

Structure for CHEM032478: Diasarone 2