ContaminantDB: Arctignan C

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:25:05 UTC

Update Date

2016-11-09 01:18:05 UTC

Accession Number

CHEM025467

Identification

Common Name

Arctignan C

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

C₃₀H₃₂O₁₀

Average Molecular Mass

552.569 g/mol

Monoisotopic Mass

552.200 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-({4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl}methyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

Traditional Name

3-({4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl}methyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

SMILES

COC1=CC(CC2COC(=O)C2CC2=CC(C(CO)C(=O)C3=CC=C(O)C(OC)=C3)=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C30H32O10/c1-37-25-11-16(4-6-23(25)32)8-19-15-40-30(36)20(19)9-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,31-33,35H,8-9,14-15H2,1-3H3

InChI Key

CXFUYRRLYOTRBZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Dibenzylbutyrolactone
Lignan lactone
Furanoid lignan
9,9p-epoxylignan
Tetrahydrofuran lignan
Norlignan skeleton
Neolignan skeleton
Stilbene
Methoxyphenol
Benzofuran
Coumaran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Gamma butyrolactone
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organoheterocyclic compound
Oxacycle
Aromatic alcohol
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
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	0.0052 g/L	ALOGPS
logP	3.31	ALOGPS
logP	3.48	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	145.55 m³·mol⁻¹	ChemAxon
Polarizability	57.03 Å³	ChemAxon
Number of Rings	4	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	splash10-0udr-0400190000-4e755a87c43999de35ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w29-0902250000-51f15100b3689286c022	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0900000000-3fadbe1210b168675884	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0100090000-c1737d415a7646805e60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pis-0612190000-761797953182b2a6775f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-0229130000-0afc0adbcd0feaae74f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-0902260000-92e1d6f06bd62ab4af62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0umr-2902340000-3ed63dc6c44ce73c96c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gk9-3900820000-be0cf4401ffe45230716	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000090000-88818088d3452fd891e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6u-0403190000-9f9fa856edc13d59b96f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-0806690000-0ac251977763c74231f8	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

HMDB0302299

FooDB ID

FDB004077

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

57427919

ChEBI ID

Not Available

PubChem Compound ID

91990012

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

Arctignan C (CHEM025467)

Structure for CHEM025467: Arctignan C