Pectin

Details

• Internal ID: a6faed02-3e46-4e60-953f-a3672526966d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives
• IUPAC Name: (2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
• InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1
• InChI Key: AEMOLEFTQBMNLQ-DTEWXJGMSA-N
• Popularity: 8,158 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₇
• Molecular Weight: 194.14 g/mol
• Exact Mass: 194.04265265 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -3.13
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 1

Synonyms

• Pectins
• methoxylpectin
• Pectin, Methoxy
• Pectinate, Zinc
• Pectinate, Calcium
• CHEBI:17309
• Breezers
• Lozenge
• Mexpectin
• Pectinate
• Colyer pectin
• Methyl pectin
• Methyl pectinate
• Throat Coat
• Marpee NL
• Marpee OM
• Lolleez Strawberry
• Lolleez Watermelon
• Ludens Honey Lemon
• Breezers Cool Berry
• Lolleez Mixed Berry
• Lolleez Orange Mango
• Lolleez Variety Pack
• Lolleez Birthday Cake
• Sootheez Birthday Cake
• Ludens Assorted Flavors
• Sootheez Berry Lemonade
• Genu Pectin L 200
• Equate Sore Throat Pops
• Lolleez Mixed Berry Box
• Sootheez Watermelon Mint
• berry breezer throat drop
• Lolleez Variety Pack Box
• RefChem:119279
• GlyTouCan:G91388UH
• burts bees throat soothing
• Lolleez Variety Pack 21
• Breezers Creamy Strawberry
• Berry Breezer Throat Drops
• Throat Balm Caramel Pectin
• Sootheez Strawberry Lemonade
• Cold Sore Canker Sore Patch
• Ludens Watermelon Throat Drops
• 89NA02M4RX
• INS NO.440
• Ludens Wild Honey Throat Drops
• DTXSID2044183
• Ludens Green Apple Throat Drops
• Ludens Wild Cherry Throat Drops
• Sundown Honey Soothers Lollipops
• INS-440
• Throat Soothing Creamy Strawberry
• Lolleez Birthday Cake-Conventional
• Ludens Blue Raspberry Throat Drops
• Throat Coat Lemon Ginger Echinacea
• G91388UH
• Ludens Berry Assortment Throat Drops
• Halls Breezers Sugar Free Cool Berry
• Ludens Strawberry Banana Throat Drops
• Best Health Berry Soothers Throat Drops
• LUDENS SUGAR FREE WILD CHERRY THROAT
• E-440
• Leader Throat Soothing Drops Creamy Strawberry
• 232-553-0
• 9000-69-5
• Methoxy Pectin
• Pectin
• BETA-D-GALACTOPYRANURONIC ACID
• 18968-14-4
• beta-D-galacturonic acid
• 55NG3O9NDD
• oligogalacturonide
• MFCD00081838
• UNII-55NG3O9NDD
• SCHEMBL3407163
• CHEBI:47954
• Galactopyranuronic acid, beta-D-
• AEMOLEFTQBMNLQ-DTEWXJGMSA-N
• DB03652
• .BETA.-D-GALACTOPYRANURONIC ACID
• GALACTOPYRANURONIC ACID, .BETA.-D-
• NS00069811
• C08348
• (2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid
• (2S,3R,4S,5R,6R)-3,4,5,6-Tetrahydroxytetrahydro-2H-pyran-2-carboxylic acid
• (2S,3R,4S,5R,6R)-3,4,5,6-Tetrahydroxytetrahydro-2H-pyran-2-carboxylicacid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6200	62.00%
Caco-2	-	0.9635	96.35%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6781	67.81%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.9365	93.65%
OATP1B3 inhibitior	+	0.9655	96.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9914	99.14%
P-glycoprotein inhibitior	-	0.9714	97.14%
P-glycoprotein substrate	-	0.9969	99.69%
CYP3A4 substrate	-	0.7003	70.03%
CYP2C9 substrate	-	0.6068	60.68%
CYP2D6 substrate	-	0.8759	87.59%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.9770	97.70%
CYP2C19 inhibition	-	0.9793	97.93%
CYP2D6 inhibition	-	0.9713	97.13%
CYP1A2 inhibition	-	0.9586	95.86%
CYP2C8 inhibition	-	0.9603	96.03%
CYP inhibitory promiscuity	-	0.9700	97.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7631	76.31%
Eye corrosion	-	0.9410	94.10%
Eye irritation	-	0.9320	93.20%
Skin irritation	+	0.6241	62.41%
Skin corrosion	-	0.8953	89.53%
Ames mutagenesis	-	0.8247	82.47%
Human Ether-a-go-go-Related Gene inhibition	-	0.8487	84.87%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.7165	71.65%
skin sensitisation	-	0.8564	85.64%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6030	60.30%
Acute Oral Toxicity (c)	IV	0.4355	43.55%
Estrogen receptor binding	-	0.8214	82.14%
Androgen receptor binding	-	0.8045	80.45%
Thyroid receptor binding	-	0.6439	64.39%
Glucocorticoid receptor binding	-	0.8180	81.80%
Aromatase binding	-	0.8363	83.63%
PPAR gamma	-	0.7780	77.80%
Honey bee toxicity	-	0.8299	82.99%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.7256	72.56%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	199.5 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.01%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.05%	91.11%

Plants that contains it

• Morus alba
• Taraxacum mongolicum

Cross-Links

• PubChem: 441476
• NPASS: NPC107014