2-[(5,6-Dihydroxy-7-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: d7ada693-3c02-417f-80e4-c6737511f06e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[(5,6-dihydroxy-7-methyl-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/c1-4-3-22-13(6-10-11(24-10)12(20)15(4,6)21)25-14-9(19)8(18)7(17)5(2-16)23-14/h3,5-14,16-21H,2H2,1H3
• InChI Key: RTVGHDMOWLNNHR-UHFFFAOYSA-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: -3.50
• Atomic LogP (AlogP): -3.45
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4722	47.22%
Caco-2	-	0.8705	87.05%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6329	63.29%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8266	82.66%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8660	86.60%
P-glycoprotein inhibitior	-	0.8801	88.01%
P-glycoprotein substrate	-	0.9023	90.23%
CYP3A4 substrate	+	0.5423	54.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8523	85.23%
CYP3A4 inhibition	-	0.9485	94.85%
CYP2C9 inhibition	-	0.8737	87.37%
CYP2C19 inhibition	-	0.8241	82.41%
CYP2D6 inhibition	-	0.9126	91.26%
CYP1A2 inhibition	-	0.8574	85.74%
CYP2C8 inhibition	-	0.7870	78.70%
CYP inhibitory promiscuity	-	0.6912	69.12%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6297	62.97%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9646	96.46%
Skin irritation	-	0.7605	76.05%
Skin corrosion	-	0.9425	94.25%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.8291	82.91%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6507	65.07%
Acute Oral Toxicity (c)	I	0.3674	36.74%
Estrogen receptor binding	-	0.6470	64.70%
Androgen receptor binding	+	0.5693	56.93%
Thyroid receptor binding	+	0.5859	58.59%
Glucocorticoid receptor binding	-	0.6245	62.45%
Aromatase binding	+	0.7251	72.51%
PPAR gamma	+	0.6349	63.49%
Honey bee toxicity	-	0.7733	77.33%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.58%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.01%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	84.11%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.86%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.14%	94.00%
CHEMBL2581	P07339	Cathepsin D	82.52%	98.95%
CHEMBL4208	P20618	Proteasome component C5	81.48%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.52%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.36%	97.09%

Plants that contains it

• Deutzia scabra

Cross-Links

• PubChem: 162854179
• LOTUS: LTS0249494
• wikiData: Q105245442