ContaminantDB: Anigorootin

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:43:56 UTC

Update Date

2016-11-09 01:18:27 UTC

Accession Number

CHEM027426

Identification

Common Name

Anigorootin

Class

Small Molecule

Description

Constituent of Musa acuminata (dwarf banana). Anigorootin 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
Anigorootin	MeSH

Chemical Formula

C₃₈H₂₂O₆

Average Molecular Mass

574.578 g/mol

Monoisotopic Mass

574.142 g/mol

CAS Registry Number

221287-38-3

IUPAC Name

1,14-dihydroxy-9,22-diphenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione

Traditional Name

1,14-dihydroxy-9,22-diphenyl-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione

SMILES

OC12OC3=C4C5C1C1=C(OC5(O)C(=O)C5=C(C=CC(C=C3)=C45)C3=CC=CC=C3)C=CC3=C1C(C2=O)=C(C=C3)C1=CC=CC=C1

InChI Identifier

InChI=1S/C38H22O6/c39-35-29-23(19-7-3-1-4-8-19)15-11-21-13-17-25-31(27(21)29)33-34-32-26(43-37(33,35)41)18-14-22-12-16-24(20-9-5-2-6-10-20)30(28(22)32)36(40)38(34,42)44-25/h1-18,33-34,41-42H

InChI Key

YOXXPZVESHZYHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavans

Alternative Parents

Substituents

Isoflavan
Phenylnaphthalene
Naphthopyranone
Dibenzopyran
Xanthene
Naphthopyran
Phenalane
Chromane
Benzopyran
Naphthalene
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Ketone
Hemiacetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	0.00037 g/L	ALOGPS
logP	5.44	ALOGPS
logP	7	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	163.15 m³·mol⁻¹	ChemAxon
Polarizability	60.91 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	0	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	splash10-0ab9-0000090000-7cfd702ad47a7a104c50	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9000002000-cdb8c67a95ac1f35a2cc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Anigorootin,1TMS,#1" TMS) - 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_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000090000-2899aaacd41ed025374a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000290000-0327a89b54a011a16fce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6s-1100490000-6295234bdf47ee2e4a25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000090000-1e706f3545b7e7bb6d89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000090000-5af126a008b762eee37a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05bg-1000190000-81610eaf9bfad4b87709	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000090000-6ea6cefbaf00d6a106ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000090000-47f9f8e4bf2c764a7353	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0000090000-68864ae8d896a12bca85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000090000-5a8cd4c2c4c2d8fc3193	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-0000090000-8fdbc546dbf852981cf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-0000090000-1986c3daec128e7c8584	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

HMDB0033185

FooDB ID

FDB011196

Phenol Explorer ID

Not Available

KNApSAcK ID

C00036728

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

78200663

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.

Anigorootin (CHEM027426)

Structure for CHEM027426: Anigorootin