[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-11-methyltridecanoyl]amino]-18-methylnonadec-4-enyl] hydrogen sulfate

Details

• Internal ID: f9bd359d-05e4-4ab5-bbb2-abeba0f85aeb
• Taxonomy: Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters
• IUPAC Name: [(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-11-methyltridecanoyl]amino]-18-methylnonadec-4-enyl] hydrogen sulfate
• SMILES (Canonical): CCC(C)CCCCCCCCC(C(=O)NC(COS(=O)(=O)O)C(C=CCCCCCCCCCCCCC(C)C)O)O
• SMILES (Isomeric): CCC(C)CCCCCCCC[C@H](C(=O)N[C@@H](COS(=O)(=O)O)[C@@H](/C=C/CCCCCCCCCCCCC(C)C)O)O
• InChI: InChI=1S/C34H67NO7S/c1-5-30(4)25-21-17-14-15-19-23-27-33(37)34(38)35-31(28-42-43(39,40)41)32(36)26-22-18-13-11-9-7-6-8-10-12-16-20-24-29(2)3/h22,26,29-33,36-37H,5-21,23-25,27-28H2,1-4H3,(H,35,38)(H,39,40,41)/b26-22+/t30?,31-,32+,33+/m0/s1
• InChI Key: QBEVDDCJLTYDSI-SQCZVRTQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₆₇NO₇S
• Molecular Weight: 634.00 g/mol
• Exact Mass: 633.46382465 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 11.20
• Atomic LogP (AlogP): 8.07
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7091	70.91%
Caco-2	-	0.8573	85.73%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5992	59.92%
OATP2B1 inhibitior	-	0.5616	56.16%
OATP1B1 inhibitior	+	0.8897	88.97%
OATP1B3 inhibitior	+	0.9314	93.14%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7868	78.68%
P-glycoprotein inhibitior	+	0.6492	64.92%
P-glycoprotein substrate	+	0.5164	51.64%
CYP3A4 substrate	+	0.6143	61.43%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.8453	84.53%
CYP3A4 inhibition	-	0.8106	81.06%
CYP2C9 inhibition	-	0.7713	77.13%
CYP2C19 inhibition	-	0.7010	70.10%
CYP2D6 inhibition	-	0.8749	87.49%
CYP1A2 inhibition	-	0.7597	75.97%
CYP2C8 inhibition	-	0.7472	74.72%
CYP inhibitory promiscuity	-	0.8645	86.45%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	+	0.5996	59.96%
Carcinogenicity (trinary)	Non-required	0.6375	63.75%
Eye corrosion	-	0.9566	95.66%
Eye irritation	-	0.8912	89.12%
Skin irritation	-	0.7738	77.38%
Skin corrosion	-	0.8954	89.54%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7095	70.95%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.7224	72.24%
skin sensitisation	-	0.7937	79.37%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6535	65.35%
Acute Oral Toxicity (c)	III	0.5799	57.99%
Estrogen receptor binding	+	0.7655	76.55%
Androgen receptor binding	-	0.6246	62.46%
Thyroid receptor binding	-	0.6314	63.14%
Glucocorticoid receptor binding	+	0.5545	55.45%
Aromatase binding	+	0.5321	53.21%
PPAR gamma	+	0.5317	53.17%
Honey bee toxicity	-	0.8677	86.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5563	55.63%
Fish aquatic toxicity	+	0.9625	96.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.87%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.38%	93.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.42%	96.38%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.20%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.82%	97.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.71%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.61%	96.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	93.04%	85.31%
CHEMBL230	P35354	Cyclooxygenase-2	92.74%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.93%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.90%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.65%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	91.55%	90.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.04%	94.66%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.97%	94.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.78%	100.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	89.63%	95.52%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.54%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.15%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.14%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.09%	96.47%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.98%	98.05%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.84%	92.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.45%	90.71%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.17%	82.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.07%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.51%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.82%	89.50%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.31%	96.25%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.18%	96.67%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.92%	89.34%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.61%	92.95%
CHEMBL2514	O95665	Neurotensin receptor 2	81.71%	100.00%
CHEMBL283	P08254	Matrix metalloproteinase 3	81.64%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.60%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.00%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.82%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.00%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10508512
• LOTUS: LTS0193149
• wikiData: Q105217751