ContaminantDB: Thamnosin

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:46:34 UTC

Update Date

2016-11-09 01:17:54 UTC

Accession Number

CHEM024546

Identification

Common Name

Thamnosin

Class

Small Molecule

Description

Thamnosin is found in citrus. Thamnosin is a constituent of Citrus grandis (pummelo)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
7-Methoxy-6-[2-[2-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-1,4-dimethyl-3-cyclohexen-1-yl]ethenyl]-2H-1-benzopyran-2-one, 9ci	HMDB
Cyclobisuberodiene	HMDB

Chemical Formula

C₃₀H₂₈O₆

Average Molecular Mass

484.540 g/mol

Monoisotopic Mass

484.189 g/mol

CAS Registry Number

18458-66-7

IUPAC Name

7-methoxy-6-{6-[(E)-2-(7-methoxy-2-oxo-2H-chromen-6-yl)ethenyl]-3,6-dimethylcyclohex-2-en-1-yl}-2H-chromen-2-one

Traditional Name

7-methoxy-6-{6-[(E)-2-(7-methoxy-2-oxochromen-6-yl)ethenyl]-3,6-dimethylcyclohex-2-en-1-yl}chromen-2-one

SMILES

COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C1(C)CCC(C)=CC1C1=C(OC)C=C2OC(=O)C=CC2=C1

InChI Identifier

InChI=1S/C30H28O6/c1-18-9-11-30(2,12-10-21-14-19-5-7-28(31)35-25(19)16-24(21)33-3)23(13-18)22-15-20-6-8-29(32)36-26(20)17-27(22)34-4/h5-8,10,12-17,23H,9,11H2,1-4H3/b12-10+

InChI Key

SWGAQLQAABDHGT-ZRDIBKRKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Anisole
Styrene
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	0.00017 g/L	ALOGPS
logP	5.56	ALOGPS
logP	5.61	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.99 m³·mol⁻¹	ChemAxon
Polarizability	53.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-05mo-0020900000-d02c5ea57a0978ca17c4	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, Positive	splash10-000i-0010900000-56768599d2283d6601c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kvt-0051900000-029a76cbf1fd80e3612f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kyi-2063900000-d56b33b7a9dc1ea7e856	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-5abc6e9851b0c901cea5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-0000900000-d1f113e1a4e078d87c4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00c9-0602900000-fd4c7b1aea5ef4b27bdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0001900000-3888ae8f3fd7c53d26df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0569-0892500000-3f88538c298ff0121328	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0930100000-ad52a2f757b7b46c4134	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-b186f8cec0f872ceec5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0011900000-86d3f1edc76d5de238b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001u-0140900000-123c02781f8e40f4de96	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

HMDB0030550

FooDB ID

FDB002425

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054397

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4526172

ChEBI ID

Not Available

PubChem Compound ID

5377043

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.

Thamnosin (CHEM024546)

Structure for CHEM024546: Thamnosin