GlyTouCan:G58422AR

Details

• Internal ID: 1151dc29-1c9c-4bc5-a999-c9ea8f00cdfc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
• InChI: InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2
• InChI Key: DFKPJBWUFOESDV-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₂O₂₁
• Molecular Weight: 666.60 g/mol
• Exact Mass: 666.22185834 g/mol
• Topological Polar Surface Area (TPSA): 348.00 Ų
• XlogP: -9.00
• Atomic LogP (AlogP): -9.75
• H-Bond Acceptor: 21
• H-Bond Donor: 14
• Rotatable Bonds: 10

Synonyms

• Verbascotetrose

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9680	96.80%
Caco-2	-	0.8969	89.69%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7116	71.16%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9169	91.69%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7837	78.37%
P-glycoprotein inhibitior	-	0.5404	54.04%
P-glycoprotein substrate	-	0.9853	98.53%
CYP3A4 substrate	-	0.5828	58.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9645	96.45%
CYP2C9 inhibition	-	0.9376	93.76%
CYP2C19 inhibition	-	0.9083	90.83%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.9610	96.10%
CYP2C8 inhibition	-	0.9233	92.33%
CYP inhibitory promiscuity	-	0.8898	88.98%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.8942	89.42%
Skin irritation	-	0.8992	89.92%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.8654	86.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7920	79.20%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.9455	94.55%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.4767	47.67%
Acute Oral Toxicity (c)	IV	0.6266	62.66%
Estrogen receptor binding	+	0.6469	64.69%
Androgen receptor binding	-	0.5723	57.23%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6672	66.72%
Aromatase binding	+	0.6961	69.61%
PPAR gamma	+	0.5934	59.34%
Honey bee toxicity	-	0.7846	78.46%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.8800	88.00%

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	92.12%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.70%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.80%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.25%	83.57%
CHEMBL3589	P55263	Adenosine kinase	82.50%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.03%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.62%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13938911
• LOTUS: LTS0150679
• wikiData: Q104977963