Showing Compound 20-Deoxynarasin (FDB002314)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:19 UTC

Update date

2015-07-20 21:44:48 UTC

Primary ID

FDB002314

Secondary Accession Numbers

FDB002315

Chemical Information

FooDB Name

20-Deoxynarasin

Description

20-Deoxynarasin belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on 20-Deoxynarasin.

CAS Number

70022-35-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoate	HMDB
20-Deoxynarasin	db_source

Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00088 g/L	ALOGPS
logP	5.74	ALOGPS
logP	8.57	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	203.44 m³·mol⁻¹	ChemAxon
Polarizability	83.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C43H72O10

IUPAC name

2-(6-{6-[2-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-3,5-dimethyloxan-2-yl)butanoic acid

InChI Identifier

InChI=1S/C43H72O10/c1-12-31(35(45)28(8)34(44)29(9)36-24(4)22-25(5)37(50-36)32(13-2)39(46)47)38-26(6)23-27(7)43(51-38)18-15-17-42(53-43)21-20-40(11,52-42)33-16-19-41(48,14-3)30(10)49-33/h15,18,24-34,36-38,44,48H,12-14,16-17,19-23H2,1-11H3,(H,46,47)

InChI Key

DIUFDFNALWNSNW-UHFFFAOYSA-N

Isomeric SMILES

CCC(C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(OC4(CCC(C)(O4)C4CCC(O)(CC)C(C)O4)CC=C3)C(C)CC2C)C(C)CC1C)C(O)=O

Average Molecular Weight

749.0258

Monoisotopic Molecular Weight

748.512548524

Classification

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty alcohol
Ketal
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Beta-hydroxy ketone
Fatty acyl
Pyran
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

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 68.95%; H 9.69%; O 21.36%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	20-Deoxynarasin, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	20-Deoxynarasin, TBDMS_1_5, 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	splash10-01qa-0214402900-d9bba0629ebb73991c5f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abm-0935301200-10e463550d6028a69da5	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o3-6942002000-ba686133836752eb9d5a	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002k-1142512900-ce910c7eee451dadcc5b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0170-1390000100-cac34f34450b712eb8b4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-4932000000-42e124ca2ab5ca9519e0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01pk-0000001900-e2c4f03272be9b739e14	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-0101514900-c96034fc33d4b51c7212	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-9700113000-4b65eaf5f22ef64f20aa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000001900-c7d402833821c4747104	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1100142900-2b58de1d166531efb78c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9411300100-0430dbf004a7776ab5c2	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

CJV36-U:CJV39-X

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

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

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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 20-Deoxynarasin (FDB002314)

Structure for FDB002314 (20-Deoxynarasin)