CID 139585839

Details

• Internal ID: 78467bb0-01e7-4535-bf8e-c5f30d3151d5
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosylmonoradylglycerols > Glycosylmonoalkylglycerols
• IUPAC Name: [(2R,3S,4S,5R)-6-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CCC(C)CCCCCCCCCCCOCC(COC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)COC(=O)C)O)O)O)O)O
• SMILES (Isomeric): CCC(C)CCCCCCCCCCCOCC(CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)O)O)O)O)O
• InChI: InChI=1S/C32H60O14/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-41-17-22(35)18-43-31-29(40)30(26(37)23(16-33)44-31)46-32-28(39)27(38)25(36)24(45-32)19-42-21(3)34/h20,22-33,35-40H,4-19H2,1-3H3/t20?,22?,23-,24-,25-,26-,27+,28-,29+,30+,31+,32?/m1/s1
• InChI Key: YUBYYXLETACKQP-WQLQQKPPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₆₀O₁₄
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.39830658 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 0.52
• H-Bond Acceptor: 14
• H-Bond Donor: 7
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6213	62.13%
Caco-2	-	0.8741	87.41%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7503	75.03%
OATP2B1 inhibitior	-	0.5738	57.38%
OATP1B1 inhibitior	+	0.8677	86.77%
OATP1B3 inhibitior	+	0.8532	85.32%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8282	82.82%
P-glycoprotein inhibitior	+	0.6030	60.30%
P-glycoprotein substrate	-	0.6436	64.36%
CYP3A4 substrate	+	0.6589	65.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8963	89.63%
CYP3A4 inhibition	-	0.6900	69.00%
CYP2C9 inhibition	-	0.9038	90.38%
CYP2C19 inhibition	-	0.8816	88.16%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.9149	91.49%
CYP2C8 inhibition	-	0.6421	64.21%
CYP inhibitory promiscuity	-	0.9829	98.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7297	72.97%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9085	90.85%
Skin irritation	-	0.7872	78.72%
Skin corrosion	-	0.9678	96.78%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4201	42.01%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6841	68.41%
skin sensitisation	-	0.9219	92.19%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6039	60.39%
Acute Oral Toxicity (c)	III	0.6119	61.19%
Estrogen receptor binding	+	0.7025	70.25%
Androgen receptor binding	-	0.5331	53.31%
Thyroid receptor binding	-	0.6597	65.97%
Glucocorticoid receptor binding	-	0.6347	63.47%
Aromatase binding	+	0.5908	59.08%
PPAR gamma	+	0.5541	55.41%
Honey bee toxicity	-	0.8227	82.27%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7469	74.69%
Fish aquatic toxicity	+	0.7454	74.54%

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	98.28%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.00%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.62%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.25%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.70%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	91.23%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.58%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.89%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.88%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.73%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.08%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.25%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.09%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.51%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.91%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.63%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.03%	89.34%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.51%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.91%	89.05%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.68%	97.21%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	83.46%	87.38%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.76%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.41%	98.75%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.32%	97.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.87%	95.71%
CHEMBL2514	O95665	Neurotensin receptor 2	80.81%	100.00%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	80.42%	95.44%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.20%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585839
• LOTUS: LTS0007296
• wikiData: Q77492942