[1-[1-[(1-Hydroxy-4-methylpentan-2-yl)amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate

Details

• Internal ID: 469a2b4c-e492-4482-9fd9-0942d9d4d31e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Rhamnolipids
• IUPAC Name: [1-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] 3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoate
• InChI: InChI=1S/C42H79NO11/c1-7-10-13-16-19-22-33(26-36(45)43-32(29-44)25-30(4)5)52-37(46)27-34(23-20-17-14-11-8-2)53-38(47)28-35(24-21-18-15-12-9-3)54-42-41(50)40(49)39(48)31(6)51-42/h30-35,39-42,44,48-50H,7-29H2,1-6H3,(H,43,45)
• InChI Key: BAXSYGWGGUMDOD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₉NO₁₁
• Molecular Weight: 774.10 g/mol
• Exact Mass: 773.56531234 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 6.80
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 32

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5812	58.12%
Caco-2	-	0.8611	86.11%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8331	83.31%
OATP2B1 inhibitior	-	0.5664	56.64%
OATP1B1 inhibitior	+	0.8591	85.91%
OATP1B3 inhibitior	+	0.8890	88.90%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4768	47.68%
P-glycoprotein inhibitior	+	0.6950	69.50%
P-glycoprotein substrate	+	0.6981	69.81%
CYP3A4 substrate	+	0.6713	67.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8833	88.33%
CYP3A4 inhibition	-	0.5348	53.48%
CYP2C9 inhibition	-	0.8956	89.56%
CYP2C19 inhibition	-	0.9013	90.13%
CYP2D6 inhibition	-	0.9023	90.23%
CYP1A2 inhibition	-	0.9387	93.87%
CYP2C8 inhibition	-	0.6437	64.37%
CYP inhibitory promiscuity	-	0.9280	92.80%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6983	69.83%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9026	90.26%
Skin irritation	-	0.8063	80.63%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4857	48.57%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5395	53.95%
skin sensitisation	-	0.8830	88.30%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6629	66.29%
Acute Oral Toxicity (c)	III	0.6817	68.17%
Estrogen receptor binding	+	0.7772	77.72%
Androgen receptor binding	+	0.5241	52.41%
Thyroid receptor binding	-	0.5944	59.44%
Glucocorticoid receptor binding	+	0.5786	57.86%
Aromatase binding	+	0.6090	60.90%
PPAR gamma	+	0.6028	60.28%
Honey bee toxicity	-	0.8748	87.48%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6382	63.82%
Fish aquatic toxicity	+	0.6411	64.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.60%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.27%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.74%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.58%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.42%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.41%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.20%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	94.06%	92.50%
CHEMBL332	P03956	Matrix metalloproteinase-1	93.38%	94.50%
CHEMBL230	P35354	Cyclooxygenase-2	92.60%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.36%	92.86%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.89%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	88.00%	94.73%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	87.69%	90.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.68%	98.75%
CHEMBL221	P23219	Cyclooxygenase-1	87.61%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.51%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.69%	97.21%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.29%	97.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.09%	96.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.93%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.61%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.43%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.41%	96.00%
CHEMBL202	P00374	Dihydrofolate reductase	85.33%	89.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.27%	96.90%
CHEMBL3776	Q14790	Caspase-8	84.54%	97.06%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.22%	90.71%
CHEMBL299	P17252	Protein kinase C alpha	83.72%	98.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.24%	97.25%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.29%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.10%	94.33%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	81.61%	97.50%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.56%	92.08%
CHEMBL340	P08684	Cytochrome P450 3A4	80.96%	91.19%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.80%	98.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.62%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.57%	96.61%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.23%	89.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162842080
• LOTUS: LTS0253270
• wikiData: Q103816614