[(2S,3R,4E,8E,10E)-3-hydroxy-2-[[(2R)-2-hydroxyoctadecanoyl]amino]-9-methyloctadeca-4,8,10-trienyl] hydrogen sulfate

Details

• Internal ID: 9092b1c2-e590-4a75-832b-fc9f74280fa8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: [(2S,3R,4E,8E,10E)-3-hydroxy-2-[[(2R)-2-hydroxyoctadecanoyl]amino]-9-methyloctadeca-4,8,10-trienyl] hydrogen sulfate
• SMILES (Canonical): CCCCCCCCCCCCCCCCC(C(=O)NC(COS(=O)(=O)O)C(C=CCCC=C(C)C=CCCCCCCC)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](COS(=O)(=O)O)[C@@H](/C=C/CC/C=C(\C)/C=C/CCCCCCC)O)O
• InChI: InChI=1S/C37H69NO7S/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-36(40)37(41)38-34(32-45-46(42,43)44)35(39)30-27-23-25-29-33(3)28-24-21-19-11-9-7-5-2/h24,27-30,34-36,39-40H,4-23,25-26,31-32H2,1-3H3,(H,38,41)(H,42,43,44)/b28-24+,30-27+,33-29+/t34-,35+,36+/m0/s1
• InChI Key: UKQVKWAVQNIHGH-JPIQPAEMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₉NO₇S
• Molecular Weight: 672.00 g/mol
• Exact Mass: 671.47947471 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 12.10
• Atomic LogP (AlogP): 9.08
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 32

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7107	71.07%
Caco-2	-	0.8377	83.77%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5553	55.53%
OATP2B1 inhibitior	-	0.5691	56.91%
OATP1B1 inhibitior	+	0.8807	88.07%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8526	85.26%
BSEP inhibitior	+	0.9323	93.23%
P-glycoprotein inhibitior	+	0.6932	69.32%
P-glycoprotein substrate	+	0.5497	54.97%
CYP3A4 substrate	+	0.6484	64.84%
CYP2C9 substrate	-	0.8057	80.57%
CYP2D6 substrate	-	0.8457	84.57%
CYP3A4 inhibition	-	0.8699	86.99%
CYP2C9 inhibition	-	0.7421	74.21%
CYP2C19 inhibition	-	0.6724	67.24%
CYP2D6 inhibition	-	0.8527	85.27%
CYP1A2 inhibition	-	0.7312	73.12%
CYP2C8 inhibition	-	0.6296	62.96%
CYP inhibitory promiscuity	-	0.8363	83.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	+	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.6168	61.68%
Eye corrosion	-	0.9646	96.46%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.7677	76.77%
Skin corrosion	-	0.8976	89.76%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6883	68.83%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.6573	65.73%
skin sensitisation	-	0.7970	79.70%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6368	63.68%
Acute Oral Toxicity (c)	III	0.5765	57.65%
Estrogen receptor binding	+	0.7759	77.59%
Androgen receptor binding	-	0.5787	57.87%
Thyroid receptor binding	-	0.6036	60.36%
Glucocorticoid receptor binding	+	0.6210	62.10%
Aromatase binding	-	0.5470	54.70%
PPAR gamma	+	0.6212	62.12%
Honey bee toxicity	-	0.8262	82.62%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6591	65.91%
Fish aquatic toxicity	+	0.9606	96.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.99%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	97.35%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.21%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.85%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.54%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.62%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.83%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.70%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	93.42%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	92.86%	94.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.25%	91.81%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.74%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.92%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.49%	96.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.28%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.01%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.68%	94.73%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.28%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.26%	91.19%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	89.08%	92.68%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.90%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.31%	82.50%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	84.96%	96.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.76%	100.00%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	84.42%	94.05%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.20%	94.66%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.19%	91.24%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.08%	92.88%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.95%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	83.57%	92.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.21%	89.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.76%	98.75%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.76%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.86%	89.34%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.17%	95.71%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.96%	92.29%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.89%	86.67%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.89%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10508665
• LOTUS: LTS0152672
• wikiData: Q105274826