Showing Compound Batatasin I (FDB018197)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:34 UTC

Update date

2019-11-26 03:15:51 UTC

Primary ID

FDB018197

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Batatasin I

Description

Batatasin I belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. Batatasin I has been detected, but not quantified in, root vegetables. This could make batatasin I a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Batatasin I.

CAS Number

51415-00-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2,5,7-Trimethoxy-3-phenanthrenol	HMDB
2,5,7-Trimethoxyphenanthren-3-ol	Kegg
3-Hydroxy-2,5,7-trimethoxyphenanthrene	HMDB
3-Phenanthrenol, 2,5,7-trimethoxy-	biospider
6-Hydroxy-2,4,7-trimethoxyphenanthrene	HMDB, MeSH
Batatasin I	db_source
Chikusetsu saponin iva	HMDB

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	3.32	ALOGPS
logP	3.18	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.33 m³·mol⁻¹	ChemAxon
Polarizability	30.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C17H16O4

IUPAC name

2,5,7-trimethoxyphenanthren-3-ol

InChI Identifier

InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3

InChI Key

KGYHMWVRKYFQQR-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC(OC)=C2C(C=CC3=CC(OC)=C(O)C=C23)=C1

Average Molecular Weight

284.3065

Monoisotopic Molecular Weight

284.104859

Classification

Description

Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
2-naphthol
Naphthalene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

phenanthrol (CHEBI:2996 )
phenanthrenes (C10246 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 71.82%; H 5.67%; O 22.51%	DFC
Melting Point	Mp 148.5-149.6°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Batatasin I, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0le9-0190000000-cabc1e692202bbda6cd7	Spectrum
Predicted GC-MS	Batatasin I, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-2049000000-640a9db5f0177e652770	Spectrum
Predicted GC-MS	Batatasin I, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Batatasin I, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-84b72041a898c4ef022f	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-9b4ff8cc587f2f9b91a2	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fe0-0090000000-d3bc25e072d95b830695	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-3567405bf967eb29df58	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-fbfb7624050d6566ef39	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0090000000-783515b0d862e6ddd149	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-c5832dccd44e0984ddaa	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-d2620cc2a874137a4126	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0090000000-1dabf1cb8bfc07abd244	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-c8e37af3f9b3dd2352c0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-668ea0bc44f4d1e7c2d1	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0iml-0190000000-f34b3ad404825ae01369	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

391050

ChEMBL ID

Not Available

KEGG Compound ID

C10246

Pubchem Compound ID

442694

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38778

CRC / DFC (Dictionary of Food Compounds) ID

CMV24-K:LHK64-F

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00000325

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Batatasin I (FDB018197)

Structure for FDB018197 (Batatasin I)