Hesperetin 7-neohesperidoside (CED0021444)

Record Information

Version

1.0

Creation Date

2016-05-25 21:54:35 UTC

Update Date

2026-04-03 01:45:07 UTC

Accession Number

CHEM024762

Identification

Common Name

Hesperetin 7-neohesperidoside

Class

Small Molecule

Description

Hesperetin 7-neohesperidoside is a chemical compound with the formula C28H34O15. Hesperetin 7-neohesperidoside belongs to the flavonoid glycosides, a subclass of flavonoids within the organic compounds. This substance is further categorized under the superclass of phenylpropanoids and polyketides. With an average molecular weight of 610.56 g/mol, Hesperetin 7-neohesperidoside is a heavy molecule. In industrial applications, the compound is utilized as a softener and conditioner. It has been identified in six recorded sources across diverse categories. Within food, food processing and cookware, it is found in the preparation of vinegar, the preparation of wine or sparkling wine, and agglomerated sugar products. In the context of building and construction, the compound is associated with fencing and ceilings. Additionally, it is released from household cleaning and consumer products, specifically tobacco product cases.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hesperetin 7-O-neohesperidoside	HMDB
Neohesperidin	HMDB

Chemical Formula

C₂₈H₃₄O₁₅

Average Molecular Mass

610.561 g/mol

Monoisotopic Mass

610.190 g/mol

CAS Registry Number

13241-33-3

IUPAC Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

SMILES

COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3

InChI Key

ARGKVCXINMKCAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Cyclobutane lignans

Sub Class

Not Available

Direct Parent

Cyclobutane lignans

Alternative Parents

Substituents

Cyclobutane lignan skeleton
Dibenzylbutane lignan skeleton
Stilbene
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	3.37 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-0.31	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.61	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.77 m³·mol⁻¹	ChemAxon
Polarizability	60.79 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-014j-0930000000-e06187b94b91bece73eb	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-014j-0930000000-e06187b94b91bece73eb	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0595-7211090000-ad27da094f49ce125ea4	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0lk9-9311018000-7c8542e0ec6068c1b53e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0000009000-22f8094c7ada8928b694	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0003009000-68522ebdb396405fee53	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0000009000-04cc3791b0a80ce12a35	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0009001000-a784d35122c71c756b90	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0000009000-f7ccd876e0275858b784	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0009000000-19148a209130a5aa898c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0439501000-9b8f76f75a3bb45c3794	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0w29-0961000000-70b0466bf27ab8ba5460	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0009000000-8d4547c9300481f47b64	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0w29-0961000000-f28f6c5de90993cbc017	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0000009000-3c9b3e61420c62c3ef5e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0000009000-5389085d4e4a4c938832	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0009000000-560c9f79f2b1714bb14a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pb9-0006009000-84cd0bf5ac7208a8b6db	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0439501000-3bd1a33265783be93f7b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0w29-0960000000-a8efbff7c5c9972af64c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pb9-0017009000-97193b5009abc913a2dc	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pb9-0017009000-de07800bc91724543b91	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pb9-0006009000-de6a04d7ce700b9463a8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udj-0337932000-4f816481d88bc4dc284a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udr-0469400000-61a492d660c6ac50cab2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1945000000-a59da63ead1fe0951214	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0r01-4639756000-940018a6761f4084c98a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w2a-2947520000-9e4e51caf6c79a3d2ddc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-9757000000-cad4fecc590b2576b2fb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pb9-0003009000-3a9541d9898209a8ebb3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-0109007000-b92810ac86647be03c2c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0907002000-a8584540f82bcd51d7c9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w29-0008904000-cc34de1d1ec88ef98ebf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0109200000-11760427f13936354182	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0809000000-2ce2ae949ac41c4fc3c3	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6186.0	Log mg/kg	[3500:11000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
496	Fencing	Building & Construction	Not Available
541	Agglomerated Sugar Products	Food, food processing & cookware	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
567	Tobacco Product Cases	Household cleaning & consumer products	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	31.6846
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	59.9439
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	81.1967
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	29.0378
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	19.2288
Click to view 3D structure	Xanthine dehydrogenase/oxidase	P47989	Humans	Predicted (SEA)	7.08428
Click to view 3D structure	N-acetyllactosaminide alpha-1,3-galactosyltransferase	P50127	Sus scrofa	Predicted (SEA)	1.24559
Click to view 3D structure	Taste receptor type 2 member 31	P59538	Humans	Predicted (SEA)	0.778492
Click to view 3D structure	Monocarboxylate transporter 8	P36021	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	36.9784
Click to view 3D structure	Solute carrier organic anion transporter family member 2B1	O94956	Humans	Predicted (SEA)	11.5217
Click to view 3D structure	CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1	P54751	Mus musculus	Predicted (SEA)	2.88042
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	864.049
Click to view 3D structure	Solute carrier organic anion transporter family member 1B1	Q9Y6L6	Humans	Predicted (SEA)	18.2167
Click to view 3D structure	Dipeptidyl peptidase 4	P27487	Humans	Predicted (SEA)	50.057
Click to view 3D structure	Solute carrier organic anion transporter family member 1B3	Q9NPD5	Humans	Predicted (SEA)	19.0731
Click to view 3D structure	Lysine-specific histone demethylase 1A	O60341	Humans	Predicted (SEA)	110.779
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	72.1662
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	404.66
Click to view 3D structure	Interleukin-2	P60568	Humans	Predicted (SEA)	3.50322
Click to view 3D structure	Tyrosinase	O42713	Agaricus bisporus	Predicted (SEA)	20.4743
Click to view 3D structure	Alpha-amylase	Q7M328	Sus scrofa domesticus	Predicted (SEA)	1.08989
Click to view 3D structure	Ubiquitin-conjugating enzyme E2 N	P61088	Humans	Predicted (SEA)	3.58106
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	1.24559
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	45.4639