ContaminantDB: Diarctigenin

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:27:05 UTC

Update Date

2016-11-09 01:17:49 UTC

Accession Number

CHEM024038

Identification

Common Name

Diarctigenin

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₂H₄₆O₁₂

Average Molecular Mass

742.807 g/mol

Monoisotopic Mass

742.299 g/mol

CAS Registry Number

160433-41-0

IUPAC Name

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-{[3-(5-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]methyl}oxolan-2-one

Traditional Name

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-{[3-(5-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]methyl}oxolan-2-one

SMILES

COC1=CC(C[C@@H]2[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=CC(=C1O)C1=C(O)C(OC)=CC(C[C@@H]2[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=C1

InChI Identifier

InChI=1S/C42H46O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(45)29(27)13-25-15-31(39(43)37(19-25)51-5)32-16-26(20-38(52-6)40(32)44)14-30-28(22-54-42(30)46)12-24-8-10-34(48-2)36(18-24)50-4/h7-10,15-20,27-30,43-44H,11-14,21-22H2,1-6H3/t27-,28-,29+,30+/m0/s1

InChI Key

XYMRYKOVQDOJFH-VZNYXHRGSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactone lignans

Alternative Parents

Substituents

Dibenzylbutyrolactone
Lignan lactone
Linear 1,7-diphenylheptane skeleton
Biphenyl
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.00094 g/L	ALOGPS
logP	5.75	ALOGPS
logP	6.55	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	148.44 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	199.31 m³·mol⁻¹	ChemAxon
Polarizability	77.77 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0210002900-97943d9de4b72a6e0d48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06r2-0611239600-3b038e5db60ee0a324cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0900020100-e0da44211b748e5815bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000900-b94f23925d13837fb9b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05bg-0125006900-c6bd2c05d9ce4861a984	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0019015500-7550574bf0bf9c4b31b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0010012900-368f7d08863827db26b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-0741144900-132ff41b7495f04edd3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01xt-0700009500-0898818be16092f6783e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000900-aa6724bd14a2e94f450e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a7j-0000116900-7e5400b503c788dc5ee2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-1010019700-820a4a6cd8d4723f0626	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

HMDB0302059

FooDB ID

FDB001807

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

17343375

ChEBI ID

Not Available

PubChem Compound ID

16215736

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

Diarctigenin (CHEM024038)

Structure for CHEM024038: Diarctigenin