[3-(Butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(hexadec-7-enoylamino)-3-methylbutanoate

Details

• Internal ID: 4aa7e886-7651-4108-8cc0-f0cb006a26bb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Amino sugars > Acylaminosugars
• IUPAC Name: [3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(hexadec-7-enoylamino)-3-methylbutanoate
• SMILES (Canonical): CCCCCCCCC=CCCCCCC(=O)NC(C(C)C)C(=O)OC1C(C(C(C(O1)CO)O)O)NC(=O)CCC
• SMILES (Isomeric): CCCCCCCCC=CCCCCCC(=O)NC(C(C)C)C(=O)OC1C(C(C(C(O1)CO)O)O)NC(=O)CCC
• InChI: InChI=1S/C31H56N2O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25(36)32-26(22(3)4)30(39)41-31-27(33-24(35)19-6-2)29(38)28(37)23(21-34)40-31/h13-14,22-23,26-29,31,34,37-38H,5-12,15-21H2,1-4H3,(H,32,36)(H,33,35)
• InChI Key: SMEVICNLKWNVJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₆N₂O₈
• Molecular Weight: 584.80 g/mol
• Exact Mass: 584.40366675 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6788	67.88%
Caco-2	-	0.8467	84.67%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8020	80.20%
OATP2B1 inhibitior	-	0.5683	56.83%
OATP1B1 inhibitior	+	0.7440	74.40%
OATP1B3 inhibitior	+	0.8917	89.17%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7788	77.88%
P-glycoprotein inhibitior	+	0.6456	64.56%
P-glycoprotein substrate	-	0.5862	58.62%
CYP3A4 substrate	+	0.6495	64.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	+	0.5525	55.25%
CYP2C9 inhibition	-	0.9079	90.79%
CYP2C19 inhibition	-	0.9011	90.11%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	-	0.9519	95.19%
CYP2C8 inhibition	-	0.6324	63.24%
CYP inhibitory promiscuity	-	0.9277	92.77%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6906	69.06%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9274	92.74%
Skin irritation	-	0.7731	77.31%
Skin corrosion	-	0.9456	94.56%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3743	37.43%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.6396	63.96%
skin sensitisation	-	0.8723	87.23%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.4863	48.63%
Acute Oral Toxicity (c)	III	0.6786	67.86%
Estrogen receptor binding	+	0.7062	70.62%
Androgen receptor binding	-	0.6363	63.63%
Thyroid receptor binding	-	0.6115	61.15%
Glucocorticoid receptor binding	-	0.4679	46.79%
Aromatase binding	+	0.5436	54.36%
PPAR gamma	+	0.6138	61.38%
Honey bee toxicity	-	0.8342	83.42%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6340	63.40%
Fish aquatic toxicity	+	0.8453	84.53%

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	99.53%	99.17%
CHEMBL2581	P07339	Cathepsin D	98.04%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.98%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.35%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	95.81%	94.45%
CHEMBL230	P35354	Cyclooxygenase-2	95.32%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.27%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.88%	85.94%
CHEMBL299	P17252	Protein kinase C alpha	93.99%	98.03%
CHEMBL5255	O00206	Toll-like receptor 4	93.99%	92.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.94%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.72%	96.47%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.34%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.99%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.23%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.98%	90.08%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.28%	96.00%
CHEMBL3776	Q14790	Caspase-8	88.12%	97.06%
CHEMBL3401	O75469	Pregnane X receptor	87.83%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.84%	94.33%
CHEMBL2996	Q05655	Protein kinase C delta	86.62%	97.79%
CHEMBL4588	P22894	Matrix metalloproteinase 8	86.61%	94.66%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.91%	92.08%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.77%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.20%	91.19%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.75%	95.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.54%	97.50%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.90%	96.37%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.55%	82.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.40%	92.32%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.80%	96.61%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.19%	94.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.14%	97.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.89%	96.90%
CHEMBL3891	P07384	Calpain 1	81.72%	93.04%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.67%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.60%	99.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.21%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.84%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163062844
• LOTUS: LTS0095439
• wikiData: Q104197428