[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxy-15-methylhexadecanoyl]amino]-6-phosphonooxyoxan-4-yl] (3R)-3-hydroxy-13-methyltetradecanoate

Details

• Internal ID: 68e698be-5ba5-43bb-9e02-2f1f18ffac67
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxy-15-methylhexadecanoyl]amino]-6-phosphonooxyoxan-4-yl] (3R)-3-hydroxy-13-methyltetradecanoate
• SMILES (Canonical): CC(C)CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)OC(=O)CC(CCCCCCCCCC(C)C)O)O
• SMILES (Isomeric): CC(C)CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCC(C)C)O)O
• InChI: InChI=1S/C38H74NO12P/c1-28(2)21-17-13-9-6-5-7-11-15-19-23-30(41)25-33(43)39-35-37(36(45)32(27-40)49-38(35)51-52(46,47)48)50-34(44)26-31(42)24-20-16-12-8-10-14-18-22-29(3)4/h28-32,35-38,40-42,45H,5-27H2,1-4H3,(H,39,43)(H2,46,47,48)/t30-,31-,32-,35-,36-,37-,38-/m1/s1
• InChI Key: OVTBDZHSZVTOAG-GKZSVBQNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₇₄NO₁₂P
• Molecular Weight: 768.00 g/mol
• Exact Mass: 767.49486379 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 6.19
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 31

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7840	78.40%
Caco-2	-	0.8526	85.26%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7023	70.23%
OATP2B1 inhibitior	-	0.5647	56.47%
OATP1B1 inhibitior	+	0.8709	87.09%
OATP1B3 inhibitior	+	0.9277	92.77%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8164	81.64%
P-glycoprotein inhibitior	+	0.6875	68.75%
P-glycoprotein substrate	-	0.5311	53.11%
CYP3A4 substrate	+	0.6670	66.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.6456	64.56%
CYP2C9 inhibition	-	0.8299	82.99%
CYP2C19 inhibition	-	0.7863	78.63%
CYP2D6 inhibition	-	0.9082	90.82%
CYP1A2 inhibition	-	0.8637	86.37%
CYP2C8 inhibition	-	0.7712	77.12%
CYP inhibitory promiscuity	-	0.9202	92.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6188	61.88%
Eye corrosion	-	0.9760	97.60%
Eye irritation	-	0.8945	89.45%
Skin irritation	-	0.7706	77.06%
Skin corrosion	-	0.9213	92.13%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6939	69.39%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5232	52.32%
skin sensitisation	-	0.8453	84.53%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7711	77.11%
Acute Oral Toxicity (c)	III	0.5581	55.81%
Estrogen receptor binding	+	0.7904	79.04%
Androgen receptor binding	+	0.5620	56.20%
Thyroid receptor binding	-	0.5486	54.86%
Glucocorticoid receptor binding	+	0.6063	60.63%
Aromatase binding	+	0.6350	63.50%
PPAR gamma	+	0.6580	65.80%
Honey bee toxicity	-	0.6980	69.80%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6707	67.07%
Fish aquatic toxicity	+	0.7957	79.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	99.08%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.15%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.50%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	92.87%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.95%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.54%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.49%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.83%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.87%	92.86%
CHEMBL3401	O75469	Pregnane X receptor	88.34%	94.73%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.92%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.70%	96.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	85.25%	92.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.06%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.03%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.34%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.08%	94.33%
CHEMBL2514	O95665	Neurotensin receptor 2	83.01%	100.00%
CHEMBL3776	Q14790	Caspase-8	82.88%	97.06%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.85%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.81%	91.19%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.71%	82.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.38%	91.24%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.18%	98.05%
CHEMBL237	P41145	Kappa opioid receptor	81.64%	98.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.30%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.22%	98.75%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.02%	96.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.94%	93.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.76%	89.50%
CHEMBL226	P30542	Adenosine A1 receptor	80.39%	95.93%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.32%	96.90%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.23%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162955256
• LOTUS: LTS0198405
• wikiData: Q105201399