GlyTouCan:G14137KB

Details

• Internal ID: d59b8f79-3c3e-4194-ab47-e17510134406
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
• InChI: InChI=1S/C30H52O26/c31-1-6-11(32)17(38)22(43)27(53-6)49-3-8-13(34)19(40)24(45)29(55-8)51-5-10-15(36)20(41)25(46)30(56-10)50-4-9-14(35)18(39)23(44)28(54-9)48-2-7-12(33)16(37)21(42)26(47)52-7/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12-,13+,14+,15+,16+,17-,18+,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1
• InChI Key: JKJNEIZIUZSCIE-NXMCMFMLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₂₆
• Molecular Weight: 828.70 g/mol
• Exact Mass: 828.27468176 g/mol
• Topological Polar Surface Area (TPSA): 427.00 Ų
• XlogP: -11.20
• Atomic LogP (AlogP): -11.92
• H-Bond Acceptor: 26
• H-Bond Donor: 17
• Rotatable Bonds: 13

Synonyms

• GlyTouCan:G14137KB
• G14137KB

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9680	96.80%
Caco-2	-	0.8763	87.63%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7116	71.16%
OATP2B1 inhibitior	-	0.8602	86.02%
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	-	0.5311	53.11%
P-glycoprotein inhibitior	+	0.6251	62.51%
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	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.8928	89.28%
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	+	0.8175	81.75%
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	+	0.7301	73.01%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5099	50.99%
Glucocorticoid receptor binding	-	0.6339	63.39%
Aromatase binding	+	0.5971	59.71%
PPAR gamma	+	0.6425	64.25%
Honey bee toxicity	-	0.7846	78.46%
Biodegradation	-	0.7250	72.50%
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

• Lantana camara

Cross-Links

• PubChem: 23304469
• NPASS: NPC18630