HexA(?1-4)[HexA(?1-7)]3-deoxy-Oct2ulo-onic

Details

• Internal ID: 8e444415-40f3-4628-8329-a8893e3df715
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > O-glucuronides
• IUPAC Name: 4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6-[1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxyethyl]-2,5-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): C1C(C(C(OC1(C(=O)O)O)C(CO)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(OC1(C(=O)O)O)C(CO)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O
• InChI: InChI=1S/C20H30O20/c21-2-4(37-18-11(28)7(24)9(26)14(39-18)16(31)32)12-5(22)3(1-20(35,40-12)19(33)34)36-17-10(27)6(23)8(25)13(38-17)15(29)30/h3-14,17-18,21-28,35H,1-2H2,(H,29,30)(H,31,32)(H,33,34)
• InChI Key: BWYSMVCAOJRVCX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂₀
• Molecular Weight: 590.40 g/mol
• Exact Mass: 590.13304334 g/mol
• Topological Polar Surface Area (TPSA): 340.00 Ų
• XlogP: -6.10
• Atomic LogP (AlogP): -7.54
• H-Bond Acceptor: 17
• H-Bond Donor: 12
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9598	95.98%
Caco-2	-	0.9031	90.31%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7073	70.73%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.9488	94.88%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8503	85.03%
P-glycoprotein inhibitior	-	0.5900	59.00%
P-glycoprotein substrate	-	0.8346	83.46%
CYP3A4 substrate	+	0.6012	60.12%
CYP2C9 substrate	-	0.8043	80.43%
CYP2D6 substrate	-	0.8697	86.97%
CYP3A4 inhibition	-	0.9177	91.77%
CYP2C9 inhibition	-	0.9560	95.60%
CYP2C19 inhibition	-	0.9617	96.17%
CYP2D6 inhibition	-	0.9549	95.49%
CYP1A2 inhibition	-	0.9776	97.76%
CYP2C8 inhibition	-	0.6653	66.53%
CYP inhibitory promiscuity	-	0.9802	98.02%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7542	75.42%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9009	90.09%
Skin irritation	-	0.8680	86.80%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3593	35.93%
Micronuclear	-	0.6182	61.82%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.9320	93.20%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5723	57.23%
Acute Oral Toxicity (c)	III	0.4806	48.06%
Estrogen receptor binding	+	0.6653	66.53%
Androgen receptor binding	+	0.5957	59.57%
Thyroid receptor binding	-	0.5257	52.57%
Glucocorticoid receptor binding	-	0.5877	58.77%
Aromatase binding	+	0.6632	66.32%
PPAR gamma	+	0.5677	56.77%
Honey bee toxicity	-	0.6559	65.59%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	-	0.8005	80.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.22%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.53%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.27%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.89%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.32%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	85.66%	91.19%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	83.93%	97.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.57%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.03%	96.61%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.03%	82.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.46%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162900450
• LOTUS: LTS0189087
• wikiData: Q104947816