GlyTouCan:G26961XR

Details

• Internal ID: f327e7e6-6869-4db9-b029-ff0dc3def717
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[6-[4,5-dihydroxy-6-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
• InChI: InChI=1S/C20H34O17/c21-5-1-32-18(14(27)9(5)22)36-7-3-34-20(16(29)11(7)24)37-8-4-33-19(15(28)12(8)25)35-6-2-31-17(30)13(26)10(6)23/h5-30H,1-4H2
• InChI Key: KPTPSLHFVHXOBZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₁₇
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.17959961 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: -7.10
• Atomic LogP (AlogP): -7.19
• H-Bond Acceptor: 17
• H-Bond Donor: 10
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9324	93.24%
Caco-2	-	0.8993	89.93%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6769	67.69%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9545	95.45%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8085	80.85%
P-glycoprotein inhibitior	-	0.6611	66.11%
P-glycoprotein substrate	-	0.9417	94.17%
CYP3A4 substrate	-	0.5209	52.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8366	83.66%
CYP3A4 inhibition	-	0.9781	97.81%
CYP2C9 inhibition	-	0.9583	95.83%
CYP2C19 inhibition	-	0.9388	93.88%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.9571	95.71%
CYP2C8 inhibition	-	0.9035	90.35%
CYP inhibitory promiscuity	-	0.9599	95.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6145	61.45%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8860	88.60%
Skin irritation	-	0.8574	85.74%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7512	75.12%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	-	0.8697	86.97%
skin sensitisation	-	0.9379	93.79%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7527	75.27%
Acute Oral Toxicity (c)	III	0.4594	45.94%
Estrogen receptor binding	+	0.5386	53.86%
Androgen receptor binding	-	0.6926	69.26%
Thyroid receptor binding	+	0.5459	54.59%
Glucocorticoid receptor binding	-	0.6319	63.19%
Aromatase binding	+	0.6753	67.53%
PPAR gamma	+	0.5392	53.92%
Honey bee toxicity	-	0.6575	65.75%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.8590	85.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.92%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	86.69%	91.49%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.08%	96.77%
CHEMBL3589	P55263	Adenosine kinase	80.55%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.53%	97.09%

Plants that contains it

• Saccharum officinarum

Cross-Links

• PubChem: 13872868
• LOTUS: LTS0233022
• wikiData: Q105144379