methyl (E,2R)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetratriacont-7-enoate

Details

• Internal ID: 040b2bee-233a-4d83-ab5d-88cf3982f0dc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: methyl (E,2R)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetratriacont-7-enoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCCCC(C(=O)OC)OC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC[C@H](C(=O)OC)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C41H78O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35(40(46)47-2)48-41-39(45)38(44)37(43)36(34-42)49-41/h28-29,35-39,41-45H,3-27,30-34H2,1-2H3/b29-28+/t35-,36-,37+,38+,39-,41-/m1/s1
• InChI Key: DCSNHDPBKWCHTF-LSHAJIDKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₈O₈
• Molecular Weight: 699.10 g/mol
• Exact Mass: 698.56966944 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 13.90
• Atomic LogP (AlogP): 9.23
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 34

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5372	53.72%
Caco-2	-	0.8176	81.76%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8279	82.79%
OATP2B1 inhibitior	-	0.5721	57.21%
OATP1B1 inhibitior	+	0.8275	82.75%
OATP1B3 inhibitior	+	0.9174	91.74%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8880	88.80%
P-glycoprotein inhibitior	+	0.6643	66.43%
P-glycoprotein substrate	-	0.8127	81.27%
CYP3A4 substrate	+	0.6115	61.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8790	87.90%
CYP3A4 inhibition	-	0.6980	69.80%
CYP2C9 inhibition	-	0.9065	90.65%
CYP2C19 inhibition	-	0.7429	74.29%
CYP2D6 inhibition	-	0.9021	90.21%
CYP1A2 inhibition	-	0.8478	84.78%
CYP2C8 inhibition	-	0.7525	75.25%
CYP inhibitory promiscuity	-	0.9114	91.14%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7951	79.51%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8896	88.96%
Skin irritation	-	0.8019	80.19%
Skin corrosion	-	0.9696	96.96%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6604	66.04%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.8270	82.70%
skin sensitisation	-	0.8438	84.38%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6658	66.58%
Acute Oral Toxicity (c)	III	0.5777	57.77%
Estrogen receptor binding	+	0.7654	76.54%
Androgen receptor binding	+	0.6290	62.90%
Thyroid receptor binding	-	0.6394	63.94%
Glucocorticoid receptor binding	-	0.5746	57.46%
Aromatase binding	-	0.5520	55.20%
PPAR gamma	+	0.6274	62.74%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6886	68.86%
Fish aquatic toxicity	+	0.8632	86.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.64%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.25%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.87%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.98%	92.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.31%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	90.13%	92.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.45%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.16%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.63%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.49%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.47%	94.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.94%	96.47%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.77%	97.47%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.41%	91.81%
CHEMBL3401	O75469	Pregnane X receptor	87.09%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.75%	89.34%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.96%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.69%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.66%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.18%	93.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.49%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.07%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.83%	96.90%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.74%	96.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.38%	96.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.30%	85.94%
CHEMBL299	P17252	Protein kinase C alpha	80.55%	98.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.41%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.06%	95.50%

Plants that contains it

• Plumbago zeylanica
• Xylopia columbiana

Cross-Links

• PubChem: 21575963
• NPASS: NPC246246