[6-Hydroxy-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] 2-methylpropanoate

Details

• Internal ID: 1e800dc2-0b20-460a-9b03-34b6575d02db
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [6-hydroxy-2-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] 2-methylpropanoate
• InChI: InChI=1S/C18H30O9/c1-8(2)15(20)25-12-11(7-19)24-18(23)14(27-17(22)10(5)6)13(12)26-16(21)9(3)4/h8-14,18-19,23H,7H2,1-6H3
• InChI Key: NVEWKQZGZJWFKH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₉
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.18898253 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 0.40
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5463	54.63%
Caco-2	-	0.7976	79.76%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8799	87.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8805	88.05%
OATP1B3 inhibitior	+	0.9199	91.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8946	89.46%
P-glycoprotein inhibitior	-	0.6183	61.83%
P-glycoprotein substrate	-	0.9785	97.85%
CYP3A4 substrate	-	0.5504	55.04%
CYP2C9 substrate	-	0.5984	59.84%
CYP2D6 substrate	-	0.8878	88.78%
CYP3A4 inhibition	-	0.9384	93.84%
CYP2C9 inhibition	-	0.8897	88.97%
CYP2C19 inhibition	-	0.9229	92.29%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	-	0.9537	95.37%
CYP2C8 inhibition	-	0.9822	98.22%
CYP inhibitory promiscuity	-	0.9474	94.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7245	72.45%
Eye corrosion	-	0.9631	96.31%
Eye irritation	-	0.8657	86.57%
Skin irritation	-	0.8734	87.34%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6535	65.35%
Micronuclear	-	0.6841	68.41%
Hepatotoxicity	-	0.5444	54.44%
skin sensitisation	-	0.9157	91.57%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.4689	46.89%
Acute Oral Toxicity (c)	III	0.6194	61.94%
Estrogen receptor binding	+	0.7597	75.97%
Androgen receptor binding	-	0.6389	63.89%
Thyroid receptor binding	+	0.5995	59.95%
Glucocorticoid receptor binding	-	0.5095	50.95%
Aromatase binding	-	0.5461	54.61%
PPAR gamma	-	0.5658	56.58%
Honey bee toxicity	-	0.8063	80.63%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8655	86.55%
Fish aquatic toxicity	-	0.7134	71.34%

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	96.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.42%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.98%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.12%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.03%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.80%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	81.46%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.29%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	81.28%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	81.24%	95.93%

Plants that contains it

• Solanum pennellii

Cross-Links

• PubChem: 14153948
• LOTUS: LTS0193152
• wikiData: Q105186204