[3,4,5-Trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylbutanoate

Details

• Internal ID: a6019081-d20d-4712-bb1b-8f6184ae0f6c
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [3,4,5-trihydroxy-6-(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OCC1C(C(C(C(O1)OC(=O)C(C)C)O)O)O
• SMILES (Isomeric): CCC(C)C(=O)OCC1C(C(C(C(O1)OC(=O)C(C)C)O)O)O
• InChI: InChI=1S/C15H26O8/c1-5-8(4)14(20)21-6-9-10(16)11(17)12(18)15(22-9)23-13(19)7(2)3/h7-12,15-18H,5-6H2,1-4H3
• InChI Key: USFADRYKVSYBDN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₈
• Molecular Weight: 334.36 g/mol
• Exact Mass: 334.16276778 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -0.42
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6693	66.93%
Caco-2	-	0.7293	72.93%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8607	86.07%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8808	88.08%
OATP1B3 inhibitior	+	0.9120	91.20%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9192	91.92%
P-glycoprotein inhibitior	-	0.8419	84.19%
P-glycoprotein substrate	-	0.9588	95.88%
CYP3A4 substrate	-	0.5284	52.84%
CYP2C9 substrate	-	0.7985	79.85%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.8459	84.59%
CYP2C9 inhibition	-	0.8177	81.77%
CYP2C19 inhibition	-	0.8366	83.66%
CYP2D6 inhibition	-	0.9315	93.15%
CYP1A2 inhibition	-	0.8731	87.31%
CYP2C8 inhibition	-	0.9118	91.18%
CYP inhibitory promiscuity	-	0.9611	96.11%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7037	70.37%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9027	90.27%
Skin irritation	-	0.8796	87.96%
Skin corrosion	-	0.9641	96.41%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7375	73.75%
Micronuclear	-	0.7226	72.26%
Hepatotoxicity	-	0.6169	61.69%
skin sensitisation	-	0.8797	87.97%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8084	80.84%
Acute Oral Toxicity (c)	III	0.6770	67.70%
Estrogen receptor binding	+	0.7304	73.04%
Androgen receptor binding	-	0.7007	70.07%
Thyroid receptor binding	+	0.5740	57.40%
Glucocorticoid receptor binding	-	0.6128	61.28%
Aromatase binding	-	0.6785	67.85%
PPAR gamma	-	0.6374	63.74%
Honey bee toxicity	-	0.7980	79.80%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7855	78.55%
Fish aquatic toxicity	+	0.8453	84.53%

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	97.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.29%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.11%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.00%	96.47%
CHEMBL226	P30542	Adenosine A1 receptor	89.32%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.74%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.93%	96.95%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.68%	82.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.53%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.07%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	83.74%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.06%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.40%	94.33%

Plants that contains it

• Picradeniopsis schaffneri

Cross-Links

• PubChem: 163040573
• LOTUS: LTS0009347
• wikiData: Q105278172