ContaminantDB: Artonin R

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:47:11 UTC

Update Date

2016-11-09 01:21:05 UTC

Accession Number

CHEM034258

Identification

Common Name

Artonin R

Class

Small Molecule

Description

Isolated from Artocarpus heterophyllus (jackfruit). Artonin R is found in fruits.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Methyl 21-[(1E)-3-hydroperoxy-3-methylbut-1-en-1-yl]-7,14-dihydroxy-18,18-dimethyl-5,12-dioxo-9-(prop-1-en-2-yl)-2,19-dioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),3(11),4(8),9,14,16,20-heptaene-7-carboxylic acid	Generator

Chemical Formula

C₃₁H₃₀O₁₀

Average Molecular Mass

562.564 g/mol

Monoisotopic Mass

562.184 g/mol

CAS Registry Number

161017-01-2

IUPAC Name

methyl 21-[(1E)-3-hydroperoxy-3-methylbut-1-en-1-yl]-7,14-dihydroxy-18,18-dimethyl-5,12-dioxo-9-(prop-1-en-2-yl)-2,19-dioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),3(11),4(8),9,14,16,20-heptaene-7-carboxylate

Traditional Name

SMILES

COC(=O)C1(O)CC(=O)C2=C1C(=CC1=C2OC2=C(C(O)=C3C=CC(C)(C)OC3=C2\C=C\C(C)(C)OO)C1=O)C(C)=C

InChI Identifier

InChI=1S/C31H30O10/c1-14(2)17-12-18-24(34)21-23(33)15-8-10-29(3,4)40-25(15)16(9-11-30(5,6)41-37)26(21)39-27(18)20-19(32)13-31(36,22(17)20)28(35)38-7/h8-12,33,36-37H,1,13H2,2-7H3/b11-9+

InChI Key

DHSZUELPJXKISQ-PKNBQFBNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Not Available

Substituents

Not Available

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	0.0036 g/L	ALOGPS
logP	3.03	ALOGPS
logP	4.87	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	150.62 m³·mol⁻¹	ChemAxon
Polarizability	59.29 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1000390000-6645d7e65b82eef49268	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00yi-9000547000-9e2320d4f0d2dd878f93	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Artonin R,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-1000390000-c90ab2c49d8d336a9a3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-024i-3000890000-6930ceafa3e1eca7791b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2000900000-33887f4581ed4e00b568	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-7edfaf126f57bc451fad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000490000-62c1b4736326e2b2e566	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-1010900000-9a9cc245f8e83a1fe9f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000910000-859efc036797841ba813	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000940000-36b341474849b893e7cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4s-1002930000-a2e7dd09d8709e585c32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01t9-0000290000-c26a453f890186918a29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00b9-1000950000-c0a5c4400560f10a0504	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01t9-2000920000-0aaccc676385512e1726	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

HMDB0041125

FooDB ID

FDB021007

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

131753035

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.

Artonin R (CHEM034258)

Structure for CHEM034258: Artonin R