[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate

Details

• Internal ID: 6d431093-b8e1-4132-9b7f-e7bf321e3c32
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl] (2R)-2-methylbutanoate
• InChI: InChI=1S/C16H28O8/c1-5-9(4)15(21)24-16-14(23-11(18)6-8(2)3)13(20)12(19)10(7-17)22-16/h8-10,12-14,16-17,19-20H,5-7H2,1-4H3/t9-,10-,12-,13+,14-,16+/m1/s1
• InChI Key: QFSROZDKMJOOSY-CTXXCBDISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₈
• Molecular Weight: 348.39 g/mol
• Exact Mass: 348.17841785 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): -0.03
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7338	73.38%
Caco-2	-	0.7258	72.58%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8300	83.00%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8082	80.82%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7618	76.18%
P-glycoprotein inhibitior	-	0.8123	81.23%
P-glycoprotein substrate	-	0.9097	90.97%
CYP3A4 substrate	+	0.5089	50.89%
CYP2C9 substrate	-	0.7986	79.86%
CYP2D6 substrate	-	0.8726	87.26%
CYP3A4 inhibition	-	0.8384	83.84%
CYP2C9 inhibition	-	0.8666	86.66%
CYP2C19 inhibition	-	0.8915	89.15%
CYP2D6 inhibition	-	0.9348	93.48%
CYP1A2 inhibition	-	0.9127	91.27%
CYP2C8 inhibition	-	0.9334	93.34%
CYP inhibitory promiscuity	-	0.9646	96.46%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7104	71.04%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9438	94.38%
Skin irritation	-	0.8833	88.33%
Skin corrosion	-	0.9620	96.20%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7072	70.72%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5944	59.44%
skin sensitisation	-	0.9051	90.51%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7439	74.39%
Acute Oral Toxicity (c)	III	0.6515	65.15%
Estrogen receptor binding	+	0.6171	61.71%
Androgen receptor binding	-	0.5547	55.47%
Thyroid receptor binding	+	0.5218	52.18%
Glucocorticoid receptor binding	-	0.5372	53.72%
Aromatase binding	-	0.6297	62.97%
PPAR gamma	-	0.6485	64.85%
Honey bee toxicity	-	0.8231	82.31%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.4180	41.80%

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	98.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.40%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	91.26%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.64%	86.92%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.56%	82.50%
CHEMBL5255	O00206	Toll-like receptor 4	88.39%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.46%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.09%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.69%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.55%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.07%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.47%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.34%	96.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.55%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.92%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.62%	97.21%

Plants that contains it

• Centaurea napifolia

Cross-Links

• PubChem: 163077463
• LOTUS: LTS0045467
• wikiData: Q105219745