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

Details

• Internal ID: 256a86b4-00c0-40b2-8fe2-5a4bdcea52d5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-[(5-hydroxy-7-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl)oxy]oxane-3,4,5-triol
• InChI: InChI=1S/C15H22O9/c1-4-3-21-14(7-6(4)9(18)13-12(7)23-13)24-15-11(20)10(19)8(17)5(2-16)22-15/h3,5-20H,2H2,1H3
• InChI Key: QSOURIMNVDBNHL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₉
• Molecular Weight: 346.33 g/mol
• Exact Mass: 346.12638228 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -2.56
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4817	48.17%
Caco-2	-	0.8760	87.60%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6151	61.51%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8040	80.40%
OATP1B3 inhibitior	+	0.9643	96.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9017	90.17%
P-glycoprotein inhibitior	-	0.8770	87.70%
P-glycoprotein substrate	-	0.8859	88.59%
CYP3A4 substrate	+	0.5096	50.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8438	84.38%
CYP3A4 inhibition	-	0.9222	92.22%
CYP2C9 inhibition	-	0.8851	88.51%
CYP2C19 inhibition	-	0.8328	83.28%
CYP2D6 inhibition	-	0.8988	89.88%
CYP1A2 inhibition	-	0.8443	84.43%
CYP2C8 inhibition	-	0.8242	82.42%
CYP inhibitory promiscuity	-	0.6445	64.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6465	64.65%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9668	96.68%
Skin irritation	-	0.7761	77.61%
Skin corrosion	-	0.9505	95.05%
Ames mutagenesis	-	0.6337	63.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3848	38.48%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8534	85.34%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5664	56.64%
Acute Oral Toxicity (c)	III	0.3966	39.66%
Estrogen receptor binding	-	0.6668	66.68%
Androgen receptor binding	-	0.5959	59.59%
Thyroid receptor binding	+	0.5339	53.39%
Glucocorticoid receptor binding	-	0.7365	73.65%
Aromatase binding	+	0.6057	60.57%
PPAR gamma	+	0.5338	53.38%
Honey bee toxicity	-	0.8690	86.90%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7150	71.50%
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
CHEMBL3401	O75469	Pregnane X receptor	91.37%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.72%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.49%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.78%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.40%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.13%	83.82%

Plants that contains it

• Deutzia scabra

Cross-Links

• PubChem: 4490613
• LOTUS: LTS0245520
• wikiData: Q105227186