(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: ad4cfadf-b7f8-4575-bb03-63a03424a671
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-5-hydroxy-7-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C15H22O10/c16-1-4-3-22-14(7-6(4)9(19)13-12(7)24-13)25-15-11(21)10(20)8(18)5(2-17)23-15/h3,5-21H,1-2H2/t5-,6+,7-,8-,9+,10+,11-,12-,13+,14+,15+/m1/s1
• InChI Key: GLWQPCVQIMBHJQ-RKRIMTJGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₁₀
• Molecular Weight: 362.33 g/mol
• Exact Mass: 362.12129689 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -3.59
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6272	62.72%
Caco-2	-	0.8988	89.88%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5715	57.15%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8320	83.20%
OATP1B3 inhibitior	+	0.9596	95.96%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8975	89.75%
P-glycoprotein inhibitior	-	0.8920	89.20%
P-glycoprotein substrate	-	0.9084	90.84%
CYP3A4 substrate	-	0.5100	51.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8332	83.32%
CYP3A4 inhibition	-	0.9355	93.55%
CYP2C9 inhibition	-	0.8949	89.49%
CYP2C19 inhibition	-	0.7840	78.40%
CYP2D6 inhibition	-	0.8777	87.77%
CYP1A2 inhibition	-	0.8515	85.15%
CYP2C8 inhibition	-	0.8475	84.75%
CYP inhibitory promiscuity	-	0.7252	72.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6421	64.21%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9427	94.27%
Skin irritation	-	0.7834	78.34%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	+	0.5263	52.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.4588	45.88%
Micronuclear	-	0.7141	71.41%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8509	85.09%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.5964	59.64%
Acute Oral Toxicity (c)	III	0.3284	32.84%
Estrogen receptor binding	-	0.6335	63.35%
Androgen receptor binding	-	0.5781	57.81%
Thyroid receptor binding	+	0.5631	56.31%
Glucocorticoid receptor binding	-	0.7928	79.28%
Aromatase binding	+	0.7501	75.01%
PPAR gamma	+	0.6049	60.49%
Honey bee toxicity	-	0.8200	82.00%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7050	70.50%
Fish aquatic toxicity	-	0.5464	54.64%

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	95.89%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.69%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.23%	83.82%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.06%	86.92%
CHEMBL3589	P55263	Adenosine kinase	85.96%	98.05%
CHEMBL3401	O75469	Pregnane X receptor	85.04%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.85%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.63%	89.00%

Plants that contains it

• Mentzelia lindheimeri

Cross-Links

• PubChem: 162966338
• LOTUS: LTS0160979
• wikiData: Q105011382