Showing Compound 2,3-Dehydrosilychristin (FDB020280)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:55 UTC

Update date

2018-05-29 01:45:51 UTC

Primary ID

FDB020280

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,3-Dehydrosilychristin

Description

2,3-Dehydrosilychristin belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review a significant number of articles have been published on 2,3-Dehydrosilychristin.

CAS Number

57499-41-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.63	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.68 m³·mol⁻¹	ChemAxon
Polarizability	47.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C25H20O10

IUPAC name

3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-4H-chromen-4-one

InChI Identifier

InChI=1S/C25H20O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,23,26-30,32H,9H2,1H3

InChI Key

SFNRHEPTJDJBPD-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C1CO

Average Molecular Weight

480.4203

Monoisotopic Molecular Weight

480.10564686

Classification

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Flavonolignan
Furanoflavone
Furanoflavonoid or dihydroflavonoid
3-hydroxyflavone
Neolignan skeleton
3'-hydroxyflavonoid
Hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
7-hydroxyflavonoid
Chromone
1-benzopyran
Benzopyran
Methoxyphenol
Coumaran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Phenol
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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 62.50%; H 4.20%; O 33.30%	DFC
Melting Point	Mp 254-256°	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	2,3-Dehydrosilychristin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udj-0200900000-e3c15b867c1d1e443b75	Spectrum
Predicted GC-MS	2,3-Dehydrosilychristin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-0000009000-bc8bdf58f1149978c6d9	Spectrum
Predicted GC-MS	2,3-Dehydrosilychristin, 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	splash10-03e9-0000900000-e42a2ecb34979416922b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0il0-0011900000-ecbec9531d008e1e2933	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0umr-1912100000-fde35e47130c6de7bfaf	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-d07f004507b204e10230	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01u1-0000900000-da062c057299c7e991e2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-1901800000-d9d8af9a112a8ee42ed0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000900000-3724d7f1c090543b5c7e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000900000-7648dfdbd77b09aa5190	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-1900300000-b37fb51baa9b00db34b6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-f2c2d8b84dce71fc9486	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0510900000-b259801a45fdff47e8d0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0l2r-2951400000-03780ba4d6c2bdbe2221	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

HMDB40514

CRC / DFC (Dictionary of Food Compounds) ID

HDW84-Z:MNC24-G

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

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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 2,3-Dehydrosilychristin (FDB020280)

Structure for FDB020280 (2,3-Dehydrosilychristin)