(3S,6R)-3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid

Details

• Internal ID: 131bd171-2b11-4ab0-baa9-f57fc453586c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > 3-(3-hydroxyalkanoyloxy)alkanoic acids
• IUPAC Name: (3S,6R)-3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid
• InChI: InChI=1S/C36H68O10/c1-25(2)10-7-13-28(37)16-18-30(39)22-35(43)45-32(15-9-12-27(5)6)20-21-33(24-34(41)42)46-36(44)23-31(40)19-17-29(38)14-8-11-26(3)4/h25-33,37-40H,7-24H2,1-6H3,(H,41,42)/t28-,29-,30+,31+,32-,33+/m1/s1
• InChI Key: XSRYVXMFZUWXFT-JKGQRNBUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₈O₁₀
• Molecular Weight: 660.90 g/mol
• Exact Mass: 660.48124836 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 6.33
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9219	92.19%
Caco-2	-	0.8332	83.32%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8545	85.45%
OATP2B1 inhibitior	-	0.5660	56.60%
OATP1B1 inhibitior	+	0.9214	92.14%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7755	77.55%
P-glycoprotein inhibitior	+	0.6802	68.02%
P-glycoprotein substrate	-	0.6430	64.30%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5759	57.59%
CYP2D6 substrate	-	0.8752	87.52%
CYP3A4 inhibition	-	0.8040	80.40%
CYP2C9 inhibition	-	0.8286	82.86%
CYP2C19 inhibition	-	0.8882	88.82%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.7994	79.94%
CYP2C8 inhibition	-	0.9277	92.77%
CYP inhibitory promiscuity	-	0.9608	96.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6815	68.15%
Carcinogenicity (trinary)	Non-required	0.7375	73.75%
Eye corrosion	-	0.7188	71.88%
Eye irritation	-	0.8435	84.35%
Skin irritation	-	0.8936	89.36%
Skin corrosion	-	0.9888	98.88%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5503	55.03%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8060	80.60%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.7851	78.51%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.4601	46.01%
Acute Oral Toxicity (c)	III	0.6042	60.42%
Estrogen receptor binding	+	0.7007	70.07%
Androgen receptor binding	-	0.6186	61.86%
Thyroid receptor binding	-	0.6324	63.24%
Glucocorticoid receptor binding	-	0.5112	51.12%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5647	56.47%
Honey bee toxicity	-	0.9288	92.88%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9485	94.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.47%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.25%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.84%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.91%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.49%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.38%	100.00%
CHEMBL2334	P42574	Caspase-3	83.98%	98.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.04%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.85%	91.11%
CHEMBL3776	Q14790	Caspase-8	82.71%	97.06%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.80%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.85%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.43%	96.00%

Plants that contains it

• Lafuentea rotundifolia

Cross-Links

• PubChem: 25023107
• LOTUS: LTS0165078
• wikiData: Q105341202